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 | -169.414919 |
Energy at 298.15K | -169.418597 |
HF Energy | -168.872147 |
Nuclear repulsion energy | 70.263957 |
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 | 3023 | 11.30 | |||
2 | A' | 3057 | 2916 | 4.49 | |||
3 | A' | 1672 | 1595 | 55.38 | |||
4 | A' | 1482 | 1414 | 18.90 | |||
5 | A' | 1408 | 1344 | 15.14 | |||
6 | A' | 1172 | 1119 | 18.32 | |||
7 | A' | 880 | 839 | 13.17 | |||
8 | A' | 588 | 561 | 1.73 | |||
9 | A" | 3152 | 3007 | 8.08 | |||
10 | A" | 1485 | 1417 | 9.65 | |||
11 | A" | 996 | 950 | 5.02 | |||
12 | A" | 135 | 129 | 0.91 |
A | B | C |
---|---|---|
2.01647 | 0.38284 | 0.34253 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.947 | -0.575 | 0.000 |
N2 | 0.000 | 0.577 | 0.000 |
O3 | 1.156 | 0.234 | 0.000 |
H4 | -0.404 | -1.525 | 0.000 |
H5 | -1.579 | -0.468 | 0.888 |
H6 | -1.579 | -0.468 | -0.888 |
C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4920 | 2.2534 | 1.0940 | 1.0949 | 1.0949 | N2 | 1.4920 | 1.2057 | 2.1406 | 2.0912 | 2.0912 | O3 | 2.2534 | 1.2057 | 2.3507 | 2.9595 | 2.9595 | H4 | 1.0940 | 2.1406 | 2.3507 | 1.8129 | 1.8129 | H5 | 1.0949 | 2.0912 | 2.9595 | 1.8129 | 1.7758 | H6 | 1.0949 | 2.0912 | 2.9595 | 1.8129 | 1.7758 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | O3 | 112.863 | N2 | C1 | H4 | 110.803 | |
N2 | C1 | H5 | 106.870 | N2 | C1 | H6 | 106.870 | |
H4 | C1 | H5 | 111.834 | H4 | C1 | H6 | 111.834 | |
H5 | C1 | H6 | 108.375 |