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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -169.435568 |
Energy at 298.15K | -169.439283 |
HF Energy | -168.869057 |
Nuclear repulsion energy | 70.770551 |
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' | 3193 | 3193 | 10.05 | |||
2 | A' | 3079 | 3079 | 2.94 | |||
3 | A' | 1779 | 1779 | 46.66 | |||
4 | A' | 1502 | 1502 | 22.00 | |||
5 | A' | 1433 | 1433 | 24.17 | |||
6 | A' | 1198 | 1198 | 14.98 | |||
7 | A' | 921 | 921 | 10.70 | |||
8 | A' | 607 | 607 | 2.50 | |||
9 | A" | 3173 | 3173 | 6.13 | |||
10 | A" | 1495 | 1495 | 14.05 | |||
11 | A" | 1017 | 1017 | 3.21 | |||
12 | A" | 142 | 142 | 1.31 |
A | B | C |
---|---|---|
2.04790 | 0.38833 | 0.34764 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.938 | -0.572 | 0.000 |
N2 | 0.000 | 0.572 | 0.000 |
O3 | 1.147 | 0.235 | 0.000 |
H4 | -0.400 | -1.521 | 0.000 |
H5 | -1.572 | -0.466 | 0.884 |
H6 | -1.572 | -0.466 | -0.884 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4794 | 2.2358 | 1.0913 | 1.0926 | 1.0926 | N2 | 1.4794 | 1.1951 | 2.1307 | 2.0807 | 2.0807 | O3 | 2.2358 | 1.1951 | 2.3400 | 2.9433 | 2.9433 | H4 | 1.0913 | 2.1307 | 2.3400 | 1.8075 | 1.8075 | H5 | 1.0926 | 2.0807 | 2.9433 | 1.8075 | 1.7681 | H6 | 1.0926 | 2.0807 | 2.9433 | 1.8075 | 1.7681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 113.000 | N2 | C1 | H4 | 111.061 | |
N2 | C1 | H5 | 107.034 | N2 | C1 | H6 | 107.034 | |
H4 | C1 | H5 | 111.720 | H4 | C1 | H6 | 111.720 | |
H5 | C1 | H6 | 108.027 |