Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS Os out of place | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.331963 |
Energy at 298.15K | -244.336693 |
HF Energy | -243.653395 |
Nuclear repulsion energy | 123.902152 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3261 | 3075 | 1.20 | |||
2 | A' | 3151 | 2972 | 1.25 | |||
3 | A' | 1535 | 1448 | 10.80 | |||
4 | A' | 1464 | 1381 | 0.89 | |||
5 | A' | 1435 | 1353 | 59.39 | |||
6 | A' | 1171 | 1105 | 0.37 | |||
7 | A' | 943 | 889 | 5.67 | |||
8 | A' | 672 | 634 | 27.34 | |||
9 | A' | 600 | 566 | 4.17 | |||
10 | A" | 3286 | 3099 | 0.08 | |||
11 | A" | 1815 | 1712 | 83.76 | |||
12 | A" | 1530 | 1443 | 19.18 | |||
13 | A" | 1150 | 1085 | 2.26 | |||
14 | A" | 485 | 457 | 0.49 | |||
15 | A" | 28 | 27 | 0.05 |
A | B | C |
---|---|---|
0.39867 | 0.35175 | 0.19378 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.018 | -1.317 | 0.000 |
N2 | -0.078 | 0.176 | 0.000 |
H3 | 1.077 | -1.577 | 0.000 |
H4 | -0.461 | -1.682 | 0.905 |
H5 | -0.461 | -1.682 | -0.905 |
O6 | 0.018 | 0.725 | -1.098 |
O7 | 0.018 | 0.725 | 1.098 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4959 | 1.0912 | 1.0874 | 1.0874 | 2.3185 | 2.3185 | N2 | 1.4959 | 2.0992 | 2.1026 | 2.1026 | 1.2314 | 1.2314 | H3 | 1.0912 | 2.0992 | 1.7881 | 1.7881 | 2.7619 | 2.7619 | H4 | 1.0874 | 2.1026 | 1.7881 | 1.8106 | 3.1685 | 2.4624 | H5 | 1.0874 | 2.1026 | 1.7881 | 1.8106 | 2.4624 | 3.1685 | O6 | 2.3185 | 1.2314 | 2.7619 | 3.1685 | 2.4624 | 2.1962 | O7 | 2.3185 | 1.2314 | 2.7619 | 2.4624 | 3.1685 | 2.1962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 116.109 | C1 | N2 | O7 | 116.109 | |
N2 | C1 | H3 | 107.441 | N2 | C1 | H4 | 107.914 | |
N2 | C1 | H5 | 107.914 | H3 | C1 | H4 | 110.324 | |
H3 | C1 | H5 | 110.324 | H4 | C1 | H5 | 112.723 | |
O6 | N2 | O7 | 126.179 |
Electronic state