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 | -111.560357 |
Energy at 298.15K | -111.565806 |
HF Energy | -111.185161 |
Nuclear repulsion energy | 41.354906 |
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 | 3574 | 3419 | 1.01 | |||
2 | A | 3476 | 3326 | 4.53 | |||
3 | A | 1703 | 1630 | 10.40 | |||
4 | A | 1379 | 1319 | 7.69 | |||
5 | A | 1153 | 1103 | 8.01 | |||
6 | A | 906 | 867 | 42.57 | |||
7 | A | 399 | 382 | 42.64 | |||
8 | B | 3580 | 3425 | 0.09 | |||
9 | B | 3461 | 3311 | 15.87 | |||
10 | B | 1690 | 1617 | 9.02 | |||
11 | B | 1337 | 1279 | 9.41 | |||
12 | B | 1086 | 1039 | 111.61 |
A | B | C |
---|---|---|
4.67597 | 0.81137 | 0.80810 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.720 | -0.084 |
N2 | 0.000 | -0.720 | -0.084 |
H3 | -0.213 | 1.081 | 0.852 |
H4 | 0.213 | -1.081 | 0.852 |
H5 | 0.966 | 1.000 | -0.265 |
H6 | -0.966 | -1.000 | -0.265 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4399 | 1.0259 | 2.0411 | 1.0222 | 1.9810 | N2 | 1.4399 | 2.0411 | 1.0259 | 1.9810 | 1.0222 | H3 | 1.0259 | 2.0411 | 2.2039 | 1.6266 | 2.4791 | H4 | 2.0411 | 1.0259 | 2.2039 | 2.4791 | 1.6266 | H5 | 1.0222 | 1.9810 | 1.6266 | 2.4791 | 2.7810 | H6 | 1.9810 | 1.0222 | 2.4791 | 1.6266 | 2.7810 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 110.613 | N1 | N2 | H6 | 105.894 | |
N2 | N1 | H3 | 110.613 | N2 | N1 | H5 | 105.894 | |
H3 | N1 | H5 | 105.160 | H4 | N2 | H6 | 105.160 |