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 | -81.762230 |
Energy at 298.15K | -81.766488 |
HF Energy | -81.488367 |
Nuclear repulsion energy | 32.086068 |
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 | 3583 | 3447 | ||||
2 | A1 | 2615 | 2516 | ||||
3 | A1 | 1688 | 1624 | ||||
4 | A1 | 1380 | 1328 | ||||
5 | A1 | 1176 | 1131 | ||||
6 | A2 | 876 | 843 | ||||
7 | B1 | 1014 | 976 | ||||
8 | B1 | 609 | 586 | ||||
9 | B2 | 3681 | 3541 | ||||
10 | B2 | 2696 | 2594 | ||||
11 | B2 | 1148 | 1105 | ||||
12 | B2 | 747 | 718 |
A | B | C |
---|---|---|
4.59109 | 0.90998 | 0.75946 |
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 | 1.050 | -1.364 |
H4 | 0.000 | -1.050 | -1.364 |
H5 | 0.000 | 0.848 | 1.170 |
H6 | 0.000 | -0.848 | 1.170 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3967 | 1.2002 | 1.2002 | 2.1282 | 2.1282 | N2 | 1.3967 | 2.2397 | 2.2397 | 1.0138 | 1.0138 | H3 | 1.2002 | 2.2397 | 2.0996 | 2.5417 | 3.1658 | H4 | 1.2002 | 2.2397 | 2.0996 | 3.1658 | 2.5417 | H5 | 2.1282 | 1.0138 | 2.5417 | 3.1658 | 1.6965 | H6 | 2.1282 | 1.0138 | 3.1658 | 2.5417 | 1.6965 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.204 | B1 | N2 | H6 | 123.204 | |
N2 | B1 | H3 | 118.996 | N2 | B1 | H4 | 118.996 | |
H3 | B1 | H4 | 122.008 | H5 | N2 | H6 | 113.593 |