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 | -111.647367 |
Energy at 298.15K | -111.652855 |
HF Energy | -111.221226 |
Nuclear repulsion energy | 41.683880 |
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 | 3659 | 3417 | 0.25 | |||
2 | A | 3557 | 3322 | 1.27 | |||
3 | A | 1724 | 1610 | 15.02 | |||
4 | A | 1366 | 1276 | 6.17 | |||
5 | A | 1153 | 1077 | 12.39 | |||
6 | A | 898 | 839 | 79.17 | |||
7 | A | 450 | 420 | 43.34 | |||
8 | B | 3664 | 3421 | 2.03 | |||
9 | B | 3548 | 3313 | 8.75 | |||
10 | B | 1698 | 1586 | 17.66 | |||
11 | B | 1338 | 1249 | 9.06 | |||
12 | B | 1044 | 975 | 148.27 |
A | B | C |
---|---|---|
4.86052 | 0.81665 | 0.81590 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.715 | -0.075 |
N2 | 0.000 | -0.715 | -0.075 |
H3 | -0.229 | 1.092 | 0.835 |
H4 | 0.229 | -1.092 | 0.835 |
H5 | 0.933 | 1.016 | -0.311 |
H6 | -0.933 | -1.016 | -0.311 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4299 | 1.0117 | 2.0364 | 1.0081 | 1.9805 | N2 | 1.4299 | 2.0364 | 1.0117 | 1.9805 | 1.0081 | H3 | 1.0117 | 2.0364 | 2.2320 | 1.6339 | 2.5006 | H4 | 2.0364 | 1.0117 | 2.2320 | 2.5006 | 1.6339 | H5 | 1.0081 | 1.9805 | 1.6339 | 2.5006 | 2.7587 | H6 | 1.9805 | 1.0081 | 2.5006 | 1.6339 | 2.7587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.888 | N1 | N2 | H6 | 107.389 | |
N2 | N1 | H3 | 111.888 | N2 | N1 | H5 | 107.389 | |
H3 | N1 | H5 | 107.988 | H4 | N2 | H6 | 107.988 |