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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.080860 |
Energy at 298.15K | -96.088040 |
HF Energy | -95.686725 |
Nuclear repulsion energy | 47.544817 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3113 | 3113 | 48.71 | |||
2 | A1 | 2904 | 2904 | 36.19 | |||
3 | A1 | 1415 | 1415 | 62.28 | |||
4 | A1 | 1348 | 1348 | 223.79 | |||
5 | A1 | 977 | 977 | 42.79 | |||
6 | A2 | 304 | 304 | 0.00 | |||
7 | E | 3214 | 3214 | 5.31 | |||
7 | E | 3214 | 3214 | 5.31 | |||
8 | E | 2635 | 2635 | 2180.57 | |||
8 | E | 2635 | 2635 | 2180.58 | |||
9 | E | 1519 | 1519 | 1.83 | |||
9 | E | 1519 | 1519 | 1.83 | |||
10 | E | 1467 | 1467 | 0.76 | |||
10 | E | 1467 | 1467 | 0.76 | |||
11 | E | 1263 | 1263 | 21.48 | |||
11 | E | 1263 | 1263 | 21.48 | |||
12 | E | 892 | 892 | 91.70 | |||
12 | E | 892 | 892 | 91.70 |
A | B | C |
---|---|---|
2.72306 | 0.67526 | 0.67526 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.794 |
N2 | 0.000 | 0.000 | 0.704 |
H3 | 0.000 | -1.035 | -1.131 |
H4 | -0.896 | 0.517 | -1.131 |
H5 | 0.896 | 0.517 | -1.131 |
H6 | 0.000 | 0.988 | 1.075 |
H7 | -0.856 | -0.494 | 1.075 |
H8 | 0.856 | -0.494 | 1.075 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4979 | 1.0884 | 1.0884 | 1.0884 | 2.1143 | 2.1143 | 2.1143 | N2 | 1.4979 | 2.1071 | 2.1071 | 2.1071 | 1.0558 | 1.0558 | 1.0558 | H3 | 1.0884 | 2.1071 | 1.7922 | 1.7922 | 2.9937 | 2.4278 | 2.4278 | H4 | 1.0884 | 2.1071 | 1.7922 | 1.7922 | 2.4278 | 2.4278 | 2.9937 | H5 | 1.0884 | 2.1071 | 1.7922 | 1.7922 | 2.4278 | 2.9937 | 2.4278 | H6 | 2.1143 | 1.0558 | 2.9937 | 2.4278 | 2.4278 | 1.7119 | 1.7119 | H7 | 2.1143 | 1.0558 | 2.4278 | 2.4278 | 2.9937 | 1.7119 | 1.7119 | H8 | 2.1143 | 1.0558 | 2.4278 | 2.9937 | 2.4278 | 1.7119 | 1.7119 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.584 | C1 | N2 | H7 | 110.584 | |
C1 | N2 | H8 | 110.584 | N2 | C1 | H3 | 108.069 | |
N2 | C1 | H4 | 108.069 | N2 | C1 | H5 | 108.069 | |
H3 | C1 | H4 | 110.836 | H3 | C1 | H5 | 110.836 | |
H4 | C1 | H5 | 110.836 | H6 | N2 | H7 | 108.335 | |
H6 | N2 | H8 | 108.335 | H7 | N2 | H8 | 108.335 |