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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.793099 |
Energy at 298.15K | -81.797375 |
HF Energy | -81.503567 |
Nuclear repulsion energy | 32.242524 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3713 | 3455 | 28.18 | |||
2 | A1 | 2676 | 2490 | 110.18 | |||
3 | A1 | 1704 | 1585 | 93.22 | |||
4 | A1 | 1398 | 1301 | 80.08 | |||
5 | A1 | 1192 | 1109 | 1.86 | |||
6 | A2 | 868 | 807 | 0.00 | |||
7 | B1 | 1039 | 966 | 30.64 | |||
8 | B1 | 601 | 559 | 249.53 | |||
9 | B2 | 3819 | 3554 | 31.94 | |||
10 | B2 | 2759 | 2567 | 189.70 | |||
11 | B2 | 1170 | 1089 | 49.10 | |||
12 | B2 | 763 | 710 | 0.01 |
A | B | C |
---|---|---|
4.67703 | 0.91404 | 0.76461 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.781 |
N2 | 0.000 | 0.000 | 0.614 |
H3 | 0.000 | 1.039 | -1.359 |
H4 | 0.000 | -1.039 | -1.359 |
H5 | 0.000 | 0.842 | 1.163 |
H6 | 0.000 | -0.842 | 1.163 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3955 | 1.1888 | 1.1888 | 2.1186 | 2.1186 | N2 | 1.3955 | 2.2296 | 2.2296 | 1.0046 | 1.0046 | H3 | 1.1888 | 2.2296 | 2.0785 | 2.5292 | 3.1456 | H4 | 1.1888 | 2.2296 | 2.0785 | 3.1456 | 2.5292 | H5 | 2.1186 | 1.0046 | 2.5292 | 3.1456 | 1.6830 | H6 | 2.1186 | 1.0046 | 3.1456 | 2.5292 | 1.6830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.111 | B1 | N2 | H6 | 123.111 | |
N2 | B1 | H3 | 119.045 | N2 | B1 | H4 | 119.045 | |
H3 | B1 | H4 | 121.910 | H5 | N2 | H6 | 113.778 |