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 | -96.140677 |
Energy at 298.15K | -96.147817 |
HF Energy | -95.715017 |
Nuclear repulsion energy | 47.573747 |
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 | 3107 | 2950 | 62.01 | |||
2 | A1 | 2862 | 2717 | 27.40 | |||
3 | A1 | 1376 | 1306 | 52.76 | |||
4 | A1 | 1248 | 1185 | 250.25 | |||
5 | A1 | 947 | 900 | 44.34 | |||
6 | A2 | 297 | 282 | 0.00 | |||
7 | E | 3217 | 3055 | 5.75 | |||
7 | E | 3217 | 3055 | 5.75 | |||
8 | E | 2604 | 2473 | 1796.60 | |||
8 | E | 2604 | 2473 | 1796.60 | |||
9 | E | 1502 | 1426 | 2.08 | |||
9 | E | 1502 | 1426 | 2.08 | |||
10 | E | 1396 | 1325 | 0.97 | |||
10 | E | 1396 | 1325 | 0.97 | |||
11 | E | 1220 | 1158 | 24.26 | |||
11 | E | 1220 | 1158 | 24.26 | |||
12 | E | 866 | 823 | 67.25 | |||
12 | E | 866 | 823 | 67.25 |
A | B | C |
---|---|---|
2.72840 | 0.67555 | 0.67555 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.795 |
N2 | 0.000 | 0.000 | 0.704 |
H3 | 0.000 | -1.033 | -1.127 |
H4 | -0.894 | 0.516 | -1.127 |
H5 | 0.894 | 0.516 | -1.127 |
H6 | 0.000 | 0.988 | 1.076 |
H7 | -0.856 | -0.494 | 1.076 |
H8 | 0.856 | -0.494 | 1.076 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4992 | 1.0846 | 1.0846 | 1.0846 | 2.1162 | 2.1162 | 2.1162 | N2 | 1.4992 | 2.1018 | 2.1018 | 2.1018 | 1.0562 | 1.0562 | 1.0562 | H3 | 1.0846 | 2.1018 | 1.7887 | 1.7887 | 2.9894 | 2.4236 | 2.4236 | H4 | 1.0846 | 2.1018 | 1.7887 | 1.7887 | 2.4236 | 2.4236 | 2.9894 | H5 | 1.0846 | 2.1018 | 1.7887 | 1.7887 | 2.4236 | 2.9894 | 2.4236 | H6 | 2.1162 | 1.0562 | 2.9894 | 2.4236 | 2.4236 | 1.7121 | 1.7121 | H7 | 2.1162 | 1.0562 | 2.4236 | 2.4236 | 2.9894 | 1.7121 | 1.7121 | H8 | 2.1162 | 1.0562 | 2.4236 | 2.9894 | 2.4236 | 1.7121 | 1.7121 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.623 | C1 | N2 | H7 | 110.623 | |
C1 | N2 | H8 | 110.623 | N2 | C1 | H3 | 107.791 | |
N2 | C1 | H4 | 107.791 | N2 | C1 | H5 | 107.791 | |
H3 | C1 | H4 | 111.098 | H3 | C1 | H5 | 111.098 | |
H4 | C1 | H5 | 111.098 | H6 | N2 | H7 | 108.295 | |
H6 | N2 | H8 | 108.295 | H7 | N2 | H8 | 108.295 |