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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.367928 |
Energy at 298.15K | -111.373345 |
HF Energy | -111.149073 |
Nuclear repulsion energy | 40.852602 |
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 | 3655 | 3528 | 0.20 | |||
2 | A | 3499 | 3378 | 3.14 | |||
3 | A | 1735 | 1675 | 14.06 | |||
4 | A | 1297 | 1252 | 0.93 | |||
5 | A | 1117 | 1078 | 21.59 | |||
6 | A | 700 | 675 | 194.45 | |||
7 | A | 535 | 517 | 35.13 | |||
8 | B | 3657 | 3530 | 1.96 | |||
9 | B | 3500 | 3379 | 7.92 | |||
10 | B | 1719 | 1659 | 18.03 | |||
11 | B | 1273 | 1229 | 7.01 | |||
12 | B | 835 | 806 | 253.15 |
A | B | C |
---|---|---|
4.86996 | 0.77504 | 0.77345 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.729 | -0.060 |
N2 | 0.000 | -0.729 | -0.060 |
H3 | -0.296 | 1.162 | 0.820 |
H4 | 0.296 | -1.162 | 0.820 |
H5 | 0.896 | 1.079 | -0.398 |
H6 | -0.896 | -1.079 | -0.398 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4582 | 1.0243 | 2.1066 | 1.0196 | 2.0461 | N2 | 1.4582 | 2.1066 | 1.0243 | 2.0461 | 1.0196 | H3 | 1.0243 | 2.1066 | 2.3980 | 1.7057 | 2.6202 | H4 | 2.1066 | 1.0243 | 2.3980 | 2.6202 | 1.7057 | H5 | 1.0196 | 2.0461 | 1.7057 | 2.6202 | 2.8054 | H6 | 2.0461 | 1.0196 | 2.6202 | 1.7057 | 2.8054 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 115.000 | N1 | N2 | H6 | 110.077 | |
N2 | N1 | H3 | 115.000 | N2 | N1 | H5 | 110.077 | |
H3 | N1 | H5 | 113.141 | H4 | N2 | H6 | 113.141 |
Electronic state