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 | -110.763807 |
Energy at 298.15K | -110.769186 |
HF Energy | -110.548013 |
Nuclear repulsion energy | 40.515474 |
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 | 3518 | 3358 | 4.02 | |||
2 | A | 3391 | 3237 | 8.38 | |||
3 | A | 1772 | 1691 | 12.85 | |||
4 | A | 1337 | 1276 | 8.13 | |||
5 | A | 1127 | 1075 | 18.92 | |||
6 | A | 764 | 730 | 73.09 | |||
7 | A | 393 | 375 | 49.87 | |||
8 | B | 3524 | 3363 | 1.42 | |||
9 | B | 3377 | 3223 | 12.90 | |||
10 | B | 1753 | 1673 | 9.63 | |||
11 | B | 1318 | 1258 | 6.71 | |||
12 | B | 1005 | 959 | 180.78 |
A | B | C |
---|---|---|
4.68400 | 0.76301 | 0.75821 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.745 | -0.072 |
N2 | 0.000 | -0.745 | -0.072 |
H3 | -0.199 | 1.121 | 0.862 |
H4 | 0.199 | -1.121 | 0.862 |
H5 | 0.937 | 1.033 | -0.357 |
H6 | -0.937 | -1.033 | -0.357 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4907 | 1.0266 | 2.0968 | 1.0210 | 2.0301 | N2 | 1.4907 | 2.0968 | 1.0266 | 2.0301 | 1.0210 | H3 | 1.0266 | 2.0968 | 2.2774 | 1.6689 | 2.5827 | H4 | 2.0968 | 1.0266 | 2.2774 | 2.5827 | 1.6689 | H5 | 1.0210 | 2.0301 | 1.6689 | 2.5827 | 2.7895 | H6 | 2.0301 | 1.0210 | 2.5827 | 1.6689 | 2.7895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.475 | N1 | N2 | H6 | 106.348 | |
N2 | N1 | H3 | 111.475 | N2 | N1 | H5 | 106.348 | |
H3 | N1 | H5 | 109.187 | H4 | N2 | H6 | 109.187 |
Electronic state