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. 2022 Aug 3;12(33):21406–21416. doi: 10.1039/d2ra03431j

Ground state rotational constants (in MHz), fitted to observed transitions at mass 78 u (C6H6) and 84 u (C6D6 or 13C6H6). Numbers in round brackets give the 1 − σ standard deviation in the corresponding last digits.

C6H6 C6D6 13C6H6
B 0 5689.2855(54) 4707.3175(34) 5337.884(51)
D J 0.79(19) × 10−3 0.64(10) × 10−3 0.84(74) × 10−3
D JK −0.78(51) × 10−3 −0.93(27) × 10−3 −4.1(23) × 10−3
D K a[0.935 × 10−3] a[0.536 × 10−3] a[0.838 × 10−3]
H J −5.1(20) × 10−6 −1.38(92) × 10−6
H JK −8.1(91) × 10−6 −5.2(41) × 10−6
H KJ 55(17) × 10−6 0.221(74) × 10−6
Lines 16 18 16
a

Values from MP2 aug-cc-pVTZ calculation.