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 | -81.930286 |
Energy at 298.15K | -81.934564 |
HF Energy | -81.527952 |
Nuclear repulsion energy | 32.305058 |
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 | 3627 | 3516 | ||||
2 | A1 | 2598 | 2518 | ||||
3 | A1 | 1664 | 1613 | ||||
4 | A1 | 1369 | 1327 | ||||
5 | A1 | 1165 | 1129 | ||||
6 | A2 | 865 | 838 | ||||
7 | B1 | 1020 | 989 | ||||
8 | B1 | 632 | 613 | ||||
9 | B2 | 3709 | 3595 | ||||
10 | B2 | 2682 | 2600 | ||||
11 | B2 | 1130 | 1095 | ||||
12 | B2 | 732 | 709 |
A | B | C |
---|---|---|
4.66615 | 0.91999 | 0.76848 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.780 |
N2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.042 | -1.352 |
H4 | 0.000 | -1.042 | -1.352 |
H5 | 0.000 | 0.840 | 1.161 |
H6 | 0.000 | -0.840 | 1.161 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3913 | 1.1891 | 1.1891 | 2.1144 | 2.1144 | N2 | 1.3913 | 2.2230 | 2.2230 | 1.0036 | 1.0036 | H3 | 1.1891 | 2.2230 | 2.0848 | 2.5207 | 3.1396 | H4 | 1.1891 | 2.2230 | 2.0848 | 3.1396 | 2.5207 | H5 | 2.1144 | 1.0036 | 2.5207 | 3.1396 | 1.6801 | H6 | 2.1144 | 1.0036 | 3.1396 | 2.5207 | 1.6801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.171 | B1 | N2 | H6 | 123.171 | |
N2 | B1 | H3 | 118.764 | N2 | B1 | H4 | 118.764 | |
H3 | B1 | H4 | 122.472 | H5 | N2 | H6 | 113.658 |