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 | -111.613981 |
Energy at 298.15K | -111.619463 |
HF Energy | -111.220974 |
Nuclear repulsion energy | 41.609301 |
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 | 3633 | 3444 | 0.11 | |||
2 | A | 3528 | 3345 | 1.62 | |||
3 | A | 1720 | 1630 | 15.00 | |||
4 | A | 1363 | 1292 | 6.42 | |||
5 | A | 1147 | 1087 | 13.54 | |||
6 | A | 898 | 851 | 74.23 | |||
7 | A | 444 | 421 | 43.44 | |||
8 | B | 3637 | 3448 | 1.40 | |||
9 | B | 3519 | 3336 | 9.76 | |||
10 | B | 1694 | 1606 | 17.35 | |||
11 | B | 1335 | 1265 | 9.19 | |||
12 | B | 1048 | 993 | 144.18 |
A | B | C |
---|---|---|
4.83554 | 0.81404 | 0.81337 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.716 | -0.076 |
N2 | 0.000 | -0.716 | -0.076 |
H3 | -0.226 | 1.093 | 0.838 |
H4 | 0.226 | -1.093 | 0.838 |
H5 | 0.936 | 1.016 | -0.309 |
H6 | -0.936 | -1.016 | -0.309 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4327 | 1.0138 | 2.0392 | 1.0101 | 1.9826 | N2 | 1.4327 | 2.0392 | 1.0138 | 1.9826 | 1.0101 | H3 | 1.0138 | 2.0392 | 2.2316 | 1.6352 | 2.5031 | H4 | 2.0392 | 1.0138 | 2.2316 | 2.5031 | 1.6352 | H5 | 1.0101 | 1.9826 | 1.6352 | 2.5031 | 2.7624 | H6 | 1.9826 | 1.0101 | 2.5031 | 1.6352 | 2.7624 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.785 | N1 | N2 | H6 | 107.242 | |
N2 | N1 | H3 | 111.785 | N2 | N1 | H5 | 107.242 | |
H3 | N1 | H5 | 107.793 | H4 | N2 | H6 | 107.793 |