National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.B.2.b.

Experimental Triatomic Data

Species name ω1 ω2 ω3 x11 x22 x33 x12 x13 x23 reference comment
H2O Water 3832.2 1648.5 3942.5 -42.6 -16.8 -47.6 -15.9 -165.8 -20.3 1967Pli/Spi:331
N2O Nitrous oxide 2282.19 1298.28 596.2937 -15.16516 -3.9178 0.5432 -27.20721 -14.58513 -3.0087 2002Waa/Jun:911 see ref for y values etc.
NO2 Nitrogen dioxide 1357.8 756.8 1665.5 -9 -0.5 -16.4 -9.7 -28.7 -2.7 1967Pli/Spi:331
O3 Ozone 1134.9 716 1089.2 -4.9 -1 -10.6 -9.1 -34.8 -17 1974Bar/Sec:171
HOF Hypofluorous acid 3762.22 1396.38 916.57 -85.24 -10.16 -9.1 -27.16 -0.88 -18.21 1988Hal/Ha:4885
SiC2 Silicon dicarbide 1756.8 844 -11.8 -4.58 -3.8 1991But/Roh:1-8
H2S Hydrogen sulfide 2721.9 1214.5 2733.4 -25.1 -5.7 -24 -19.7 -94.7 -21.1 1967Pli/Spi:331
SO2 Sulfur dioxide 1167.6 526.27 1380.91 -3.99 -3 -5.17 -2.05 -13.71 -3.9 1953She/Nie:2178 erratum X23 is -3.90
HOCl hypochlorous acid 3794.087 1275.572 742.509 -85.53649 -7.642 -6.63 -26.102 -1.93202 -7.85 1996Abe/Ham:3189 y111 0.216859, y122 -0.756, y112 -0.0305
HSiCl Chlorosilylene 2002.2 809.5 525.1 -33.6 -2.87 -2.48 -15.5 -3.1 2001Hos/Ndi:5485-5491
BrNO Nitrosyl bromide 1832.3 548 269.2 -16.8 -3 -1 1.1 -0.4 -1.1 1969Laa/Jon:489 16O 14N 80Br
HSiBr monobromosilylene 2011 775 414.4 -35.2 -2.61 -1.73 -13.8 -2.91 -3.77 2001Hos/Ndi:5485-5491 79Br