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 | -111.705795 |
Energy at 298.15K | -111.711248 |
HF Energy | -111.224826 |
Nuclear repulsion energy | 41.759458 |
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 | 3650 | 3441 | 7.12 | |||
2 | A | 3544 | 3341 | 0.37 | |||
3 | A | 1699 | 1602 | 11.32 | |||
4 | A | 1339 | 1263 | 4.04 | |||
5 | A | 1148 | 1083 | 10.57 | |||
6 | A | 832 | 785 | 67.95 | |||
7 | A | 446 | 420 | 39.42 | |||
8 | B | 3654 | 3444 | 11.98 | |||
9 | B | 3538 | 3335 | 4.05 | |||
10 | B | 1687 | 1591 | 16.20 | |||
11 | B | 1304 | 1229 | 5.50 | |||
12 | B | 991 | 934 | 133.79 |
A | B | C |
---|---|---|
4.87634 | 0.82071 | 0.82001 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.712 | -0.074 |
N2 | 0.000 | -0.712 | -0.074 |
H3 | -0.231 | 1.094 | 0.833 |
H4 | 0.231 | -1.094 | 0.833 |
H5 | 0.930 | 1.018 | -0.314 |
H6 | -0.930 | -1.018 | -0.314 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4242 | 1.0115 | 2.0346 | 1.0084 | 1.9794 | N2 | 1.4242 | 2.0346 | 1.0115 | 1.9794 | 1.0084 | H3 | 1.0115 | 2.0346 | 2.2365 | 1.6346 | 2.5035 | H4 | 2.0346 | 1.0115 | 2.2365 | 2.5035 | 1.6346 | H5 | 1.0084 | 1.9794 | 1.6346 | 2.5035 | 2.7589 | H6 | 1.9794 | 1.0084 | 2.5035 | 1.6346 | 2.7589 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 112.185 | N1 | N2 | H6 | 107.686 | |
N2 | N1 | H3 | 112.185 | N2 | N1 | H5 | 107.686 | |
H3 | N1 | H5 | 108.041 | H4 | N2 | H6 | 108.041 |