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 | -81.874401 |
Energy at 298.15K | -81.878618 |
HF Energy | -81.523925 |
Nuclear repulsion energy | 32.195926 |
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 | 3604 | 3446 | ||||
2 | A1 | 2616 | 2501 | ||||
3 | A1 | 1655 | 1582 | ||||
4 | A1 | 1370 | 1310 | ||||
5 | A1 | 1171 | 1120 | ||||
6 | A2 | 859 | 821 | ||||
7 | B1 | 1011 | 966 | ||||
8 | B1 | 534 | 510 | ||||
9 | B2 | 3705 | 3542 | ||||
10 | B2 | 2699 | 2581 | ||||
11 | B2 | 1143 | 1093 | ||||
12 | B2 | 743 | 710 |
A | B | C |
---|---|---|
4.64353 | 0.91362 | 0.76342 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.782 |
N2 | 0.000 | 0.000 | 0.614 |
H3 | 0.000 | 1.043 | -1.359 |
H4 | 0.000 | -1.043 | -1.359 |
H5 | 0.000 | 0.844 | 1.165 |
H6 | 0.000 | -0.844 | 1.165 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3955 | 1.1921 | 1.1921 | 2.1216 | 2.1216 | N2 | 1.3955 | 2.2312 | 2.2312 | 1.0080 | 1.0080 | H3 | 1.1921 | 2.2312 | 2.0866 | 2.5310 | 3.1510 | H4 | 1.1921 | 2.2312 | 2.0866 | 3.1510 | 2.5310 | H5 | 2.1216 | 1.0080 | 2.5310 | 3.1510 | 1.6884 | H6 | 2.1216 | 1.0080 | 3.1510 | 2.5310 | 1.6884 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.126 | B1 | N2 | H6 | 123.126 | |
N2 | B1 | H3 | 118.935 | N2 | B1 | H4 | 118.935 | |
H3 | B1 | H4 | 122.129 | H5 | N2 | H6 | 113.748 |