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 | -244.378476 |
Energy at 298.15K | |
HF Energy | -243.681116 |
Nuclear repulsion energy | 125.250665 |
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' | 3225 | 3085 | 1.75 | |||
2 | A' | 3117 | 2982 | 1.77 | |||
3 | A' | 1524 | 1458 | 86.34 | |||
4 | A' | 1483 | 1419 | 12.81 | |||
5 | A' | 1423 | 1361 | 1.02 | |||
6 | A' | 1147 | 1097 | 0.90 | |||
7 | A' | 983 | 941 | 10.19 | |||
8 | A' | 700 | 670 | 29.82 | |||
9 | A' | 628 | 601 | 6.69 | |||
10 | A" | 3254 | 3113 | 0.33 | |||
11 | A" | 1815 | 1736 | 305.20 | |||
12 | A" | 1471 | 1408 | 23.55 | |||
13 | A" | 1123 | 1074 | 11.05 | |||
14 | A" | 495 | 474 | 0.63 | |||
15 | A" | 37 | 35 | 0.00 |
A | B | C |
---|---|---|
0.41233 | 0.35438 | 0.19789 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.001 | -1.317 | 0.000 |
N2 | -0.013 | 0.176 | 0.000 |
H3 | 1.058 | -1.628 | 0.000 |
H4 | -0.500 | -1.661 | 0.913 |
H5 | -0.500 | -1.661 | -0.913 |
O6 | 0.001 | 0.726 | -1.084 |
O7 | 0.001 | 0.726 | 1.084 |
C1 | N2 | H3 | H4 | H5 | O6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4929 | 1.1011 | 1.0974 | 1.0974 | 2.3123 | 2.3123 | N2 | 1.4929 | 2.0975 | 2.1090 | 2.1090 | 1.2153 | 1.2153 | H3 | 1.1011 | 2.0975 | 1.8058 | 1.8058 | 2.7981 | 2.7981 | H4 | 1.0974 | 2.1090 | 1.8058 | 1.8268 | 3.1526 | 2.4453 | H5 | 1.0974 | 2.1090 | 1.8058 | 1.8268 | 2.4453 | 3.1526 | O6 | 2.3123 | 1.2153 | 2.7981 | 3.1526 | 2.4453 | 2.1674 | O7 | 2.3123 | 1.2153 | 2.7981 | 2.4453 | 3.1526 | 2.1674 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O6 | 116.891 | C1 | N2 | O7 | 116.891 | |
N2 | C1 | H3 | 106.950 | N2 | C1 | H4 | 108.041 | |
N2 | C1 | H5 | 108.041 | H3 | C1 | H4 | 110.452 | |
H3 | C1 | H5 | 110.452 | H4 | C1 | H5 | 112.678 | |
O6 | N2 | O7 | 126.181 |