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 | -81.643970 |
Energy at 298.15K | -81.648343 |
HF Energy | -81.461970 |
Nuclear repulsion energy | 32.001517 |
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 | 3621 | 3621 | 17.75 | |||
2 | A1 | 2594 | 2594 | 94.44 | |||
3 | A1 | 1759 | 1759 | 79.11 | |||
4 | A1 | 1381 | 1381 | 71.58 | |||
5 | A1 | 1177 | 1177 | 0.79 | |||
6 | A2 | 878 | 878 | 0.00 | |||
7 | B1 | 1020 | 1020 | 71.42 | |||
8 | B1 | 803 | 803 | 328.10 | |||
9 | B2 | 3721 | 3721 | 14.52 | |||
10 | B2 | 2671 | 2671 | 187.41 | |||
11 | B2 | 1200 | 1200 | 51.95 | |||
12 | B2 | 782 | 782 | 0.03 |
A | B | C |
---|---|---|
4.60277 | 0.90055 | 0.75318 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.784 |
N2 | 0.000 | 0.000 | 0.620 |
H3 | 0.000 | 1.048 | -1.377 |
H4 | 0.000 | -1.048 | -1.377 |
H5 | 0.000 | 0.848 | 1.169 |
H6 | 0.000 | -0.848 | 1.169 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4039 | 1.2034 | 1.2034 | 2.1299 | 2.1299 | N2 | 1.4039 | 2.2544 | 2.2544 | 1.0109 | 1.0109 | H3 | 1.2034 | 2.2544 | 2.0951 | 2.5538 | 3.1744 | H4 | 1.2034 | 2.2544 | 2.0951 | 3.1744 | 2.5538 | H5 | 2.1299 | 1.0109 | 2.5538 | 3.1744 | 1.6966 | H6 | 2.1299 | 1.0109 | 3.1744 | 2.5538 | 1.6966 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 122.949 | B1 | N2 | H6 | 122.949 | |
N2 | B1 | H3 | 119.485 | N2 | B1 | H4 | 119.485 | |
H3 | B1 | H4 | 121.029 | H5 | N2 | H6 | 114.103 |