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 | -81.227236 |
Energy at 298.15K | -81.231603 |
HF Energy | -81.042698 |
Nuclear repulsion energy | 31.897171 |
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 | 3505 | 3408 | 22.51 | |||
2 | A1 | 2591 | 2519 | 74.73 | |||
3 | A1 | 1747 | 1699 | 63.67 | |||
4 | A1 | 1389 | 1351 | 53.66 | |||
5 | A1 | 1175 | 1143 | 0.07 | |||
6 | A2 | 885 | 861 | 0.00 | |||
7 | B1 | 1009 | 981 | 57.17 | |||
8 | B1 | 792 | 770 | 278.46 | |||
9 | B2 | 3596 | 3497 | 13.60 | |||
10 | B2 | 2669 | 2595 | 141.42 | |||
11 | B2 | 1180 | 1147 | 42.18 | |||
12 | B2 | 766 | 745 | 0.02 |
A | B | C |
---|---|---|
4.56785 | 0.89618 | 0.74919 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.787 |
N2 | 0.000 | 0.000 | 0.620 |
H3 | 0.000 | 1.050 | -1.378 |
H4 | 0.000 | -1.050 | -1.378 |
H5 | 0.000 | 0.853 | 1.174 |
H6 | 0.000 | -0.853 | 1.174 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4073 | 1.2051 | 1.2051 | 2.1388 | 2.1388 | N2 | 1.4073 | 2.2577 | 2.2577 | 1.0173 | 1.0173 | H3 | 1.2051 | 2.2577 | 2.1003 | 2.5601 | 3.1841 | H4 | 1.2051 | 2.2577 | 2.1003 | 3.1841 | 2.5601 | H5 | 2.1388 | 1.0173 | 2.5601 | 3.1841 | 1.7066 | H6 | 2.1388 | 1.0173 | 3.1841 | 2.5601 | 1.7066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 122.987 | B1 | N2 | H6 | 122.987 | |
N2 | B1 | H3 | 119.381 | N2 | B1 | H4 | 119.381 | |
H3 | B1 | H4 | 121.238 | H5 | N2 | H6 | 114.025 |