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 | -81.903855 |
Energy at 298.15K | -81.908168 |
HF Energy | -81.526873 |
Nuclear repulsion energy | 32.454885 |
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 | 3691 | 3442 | 31.59 | |||
2 | A1 | 2625 | 2448 | 97.90 | |||
3 | A1 | 1683 | 1570 | 81.34 | |||
4 | A1 | 1404 | 1310 | 62.86 | |||
5 | A1 | 1185 | 1105 | 0.41 | |||
6 | A2 | 881 | 822 | 0.00 | |||
7 | B1 | 1043 | 972 | 30.68 | |||
8 | B1 | 655 | 611 | 189.03 | |||
9 | B2 | 3780 | 3526 | 31.59 | |||
10 | B2 | 2707 | 2525 | 165.74 | |||
11 | B2 | 1163 | 1085 | 36.69 | |||
12 | B2 | 752 | 701 | 0.22 |
A | B | C |
---|---|---|
4.70710 | 0.92911 | 0.77595 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.775 |
N2 | 0.000 | 0.000 | 0.608 |
H3 | 0.000 | 1.038 | -1.349 |
H4 | 0.000 | -1.038 | -1.349 |
H5 | 0.000 | 0.836 | 1.156 |
H6 | 0.000 | -0.836 | 1.156 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3830 | 1.1863 | 1.1863 | 2.1037 | 2.1037 | N2 | 1.3830 | 2.2156 | 2.2156 | 0.9995 | 0.9995 | H3 | 1.1863 | 2.2156 | 2.0759 | 2.5129 | 3.1284 | H4 | 1.1863 | 2.2156 | 2.0759 | 3.1284 | 2.5129 | H5 | 2.1037 | 0.9995 | 2.5129 | 3.1284 | 1.6727 | H6 | 2.1037 | 0.9995 | 3.1284 | 2.5129 | 1.6727 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.205 | B1 | N2 | H6 | 123.205 | |
N2 | B1 | H3 | 118.964 | N2 | B1 | H4 | 118.964 | |
H3 | B1 | H4 | 122.072 | H5 | N2 | H6 | 113.589 |