Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
4.93675 | 0.47493 | 0.46620 |
4.94732 | 0.47839 | 0.47023 |
Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rNS | 1.719 | 1 | 2 | 1983Lov/Sue:316 | |||
rSH | 1.344 | 2 | 3 | 1983Lov/Sue:316 | trans | ||
rHN | 1.008 | 1 | 4 | 1983Lov/Sue:316 | |||
aHSN | 96.2 | 1 | 2 | 3 | 1983Lov/Sue:316 | ||
aHNS | 110.6 | 2 | 1 | 4 | 1983Lov/Sue:316 | ||
aHNH | 110.2 | 4 | 1 | 5 | 1983Lov/Sue:316 | ||
rNS | 1.705 | 1 | 2 | 1983Lov/Sue:316 | |||
rHS | 1.351 | 2 | 3 | 1983Lov/Sue:316 | |||
rHN | 1.008 | 1 | 4 | 1983Lov/Sue:316 | |||
aHSN | 101.9 | 1 | 2 | 3 | 1983Lov/Sue:316 | ||
aHNS | 112.7 | 2 | 1 | 4 | 1983Lov/Sue:316 | ||
aHNH | 111.6 | 4 | 1 | 5 | 1983Lov/Sue:316 |
Bond Type | Count |
---|---|
N-S | 1 |
H-N | 2 |
H-S | 1 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.0164 | 1.1023 | 0.0000 |
S2 | 0.0164 | -0.6167 | 0.0000 |
H3 | -1.3197 | -0.7619 | 0.0000 |
H4 | 0.4710 | 1.4569 | 0.8268 |
H5 | 0.4710 | 1.4569 | -0.8268 |
N1 | 0.0825 | 1.0956 | 0.0000 |
S2 | 0.0825 | -0.6094 | 0.0000 |
H3 | -1.2394 | -0.8880 | 0.0000 |
H4 | -0.3295 | 1.4846 | 0.8337 |
H5 | -0.3295 | 1.4846 | -0.8337 |
N1 | S2 | H3 | H4 | H5 | N6 | S7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.7190 | 2.2935 | 1.0080 | 1.0080 | 0.0664 | 1.7129 | 2.3533 | 0.9802 | 0.9802 | |
S2 | 1.7190 | 1.3440 | 2.2782 | 2.2782 | 1.7136 | 0.0665 | 1.2848 | 2.2870 | 2.2870 | |
H3 | 2.2935 | 1.3440 | 2.9687 | 2.9687 | 2.3274 | 1.4105 | 0.1495 | 2.5927 | 2.5927 | |
H4 | 1.0080 | 2.2782 | 2.9687 | 1.6537 | 0.9824 | 2.2593 | 3.0179 | 0.8010 | 1.8436 | |
H5 | 1.0080 | 2.2782 | 2.9687 | 1.6537 | 0.9824 | 2.2593 | 3.0179 | 1.8436 | 0.8010 | |
N6 | 0.0664 | 1.7136 | 2.3274 | 0.9824 | 0.9824 | 1.7050 | 2.3837 | 1.0080 | 1.0080 | |
S7 | 1.7129 | 0.0665 | 1.4105 | 2.2593 | 2.2593 | 1.7050 | 1.3510 | 2.2912 | 2.2912 | |
H8 | 2.3533 | 1.2848 | 0.1495 | 3.0179 | 3.0179 | 2.3837 | 1.3510 | 2.6743 | 2.6743 | |
H9 | 0.9802 | 2.2870 | 2.5927 | 0.8010 | 1.8436 | 1.0080 | 2.2912 | 2.6743 | 1.6673 | |
H10 | 0.9802 | 2.2870 | 2.5927 | 1.8436 | 0.8010 | 1.0080 | 2.2912 | 2.6743 | 1.6673 |
squib | reference | DOI |
---|---|---|
1983Lov/Sue:316 | FL Lovas, RD Suenram, WJ Stevens "Reaction Products from a Discharge of N2 and H2S: The microwave Spectrum of NH2SH" J. Mol. Spect. 100, 316-331 (1983) | 10.1016/0022-2852(83)90089-9 |
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