Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.884998 |
Energy at 298.15K | -81.889265 |
HF Energy | -81.525904 |
Nuclear repulsion energy | 32.219621 |
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 | 3612 | 3409 | ||||
2 | A1 | 2586 | 2440 | ||||
3 | A1 | 1653 | 1560 | ||||
4 | A1 | 1361 | 1284 | ||||
5 | A1 | 1160 | 1095 | ||||
6 | A2 | 863 | 815 | ||||
7 | B1 | 1017 | 959 | ||||
8 | B1 | 615 | 580 | ||||
9 | B2 | 3716 | 3507 | ||||
10 | B2 | 2667 | 2517 | ||||
11 | B2 | 1139 | 1075 | ||||
12 | B2 | 738 | 696 |
A | B | C |
---|---|---|
4.63367 | 0.91602 | 0.76483 |
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 | 0.613 |
H3 | 0.000 | 1.046 | -1.356 |
H4 | 0.000 | -1.046 | -1.356 |
H5 | 0.000 | 0.843 | 1.164 |
H6 | 0.000 | -0.843 | 1.164 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3938 | 1.1937 | 1.1937 | 2.1196 | 2.1196 | N2 | 1.3938 | 2.2293 | 2.2293 | 1.0070 | 1.0070 | H3 | 1.1937 | 2.2293 | 2.0925 | 2.5279 | 3.1491 | H4 | 1.1937 | 2.2293 | 2.0925 | 3.1491 | 2.5279 | H5 | 2.1196 | 1.0070 | 2.5279 | 3.1491 | 1.6856 | H6 | 2.1196 | 1.0070 | 3.1491 | 2.5279 | 1.6856 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.181 | B1 | N2 | H6 | 123.181 | |
N2 | B1 | H3 | 118.784 | N2 | B1 | H4 | 118.784 | |
H3 | B1 | H4 | 122.432 | H5 | N2 | H6 | 113.639 |