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 | -244.022068 |
Energy at 298.15K | |
HF Energy | -243.517827 |
Nuclear repulsion energy | 121.406236 |
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' | 3168 | 3053 | 2.68 | |||
2 | A' | 3070 | 2958 | 2.03 | |||
3 | A' | 1526 | 1471 | 13.32 | |||
4 | A' | 1470 | 1416 | 0.55 | |||
5 | A' | 1294 | 1246 | 50.73 | |||
6 | A' | 1173 | 1130 | 0.05 | |||
7 | A' | 868 | 836 | 1.44 | |||
8 | A' | 638 | 615 | 28.83 | |||
9 | A' | 576 | 555 | 4.49 | |||
10 | A" | 3197 | 3080 | 0.47 | |||
11 | A" | 1535 | 1479 | 0.79 | |||
12 | A" | 1400 | 1349 | 195.86 | |||
13 | A" | 1102 | 1062 | 59.77 | |||
14 | A" | 474 | 456 | 0.72 | |||
15 | A" | 35 | 34 | 0.00 |
A | B | C |
---|---|---|
0.38144 | 0.33886 | 0.18593 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.002 | -1.347 | 0.000 |
N2 | -0.013 | 0.162 | 0.000 |
H3 | 1.053 | -1.667 | 0.000 |
H4 | -0.507 | -1.678 | 0.910 |
H5 | -0.507 | -1.678 | -0.910 |
O6 | 0.002 | 0.748 | -1.131 |
O7 | 0.002 | 0.748 | 1.131 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5086 | 1.0980 | 1.0942 | 1.0942 | 2.3805 | 2.3805 | N2 | 1.5086 | 2.1170 | 2.1111 | 2.1111 | 1.2737 | 1.2737 | H3 | 1.0980 | 2.1170 | 1.8058 | 1.8058 | 2.8662 | 2.8662 | H4 | 1.0942 | 2.1111 | 1.8058 | 1.8198 | 3.2109 | 2.4890 | H5 | 1.0942 | 2.1111 | 1.8058 | 1.8198 | 2.4890 | 3.2109 | O6 | 2.3805 | 1.2737 | 2.8662 | 3.2109 | 2.4890 | 2.2611 | O7 | 2.3805 | 1.2737 | 2.8662 | 2.4890 | 3.2109 | 2.2611 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 117.404 | C1 | N2 | O7 | 117.404 | |
N2 | C1 | H3 | 107.571 | N2 | C1 | H4 | 107.327 | |
N2 | C1 | H5 | 107.327 | H3 | C1 | H4 | 110.923 | |
H3 | C1 | H5 | 110.923 | H4 | C1 | H5 | 112.511 | |
O6 | N2 | O7 | 125.151 |