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 | -81.791322 |
Energy at 298.15K | -81.795591 |
HF Energy | -81.499070 |
Nuclear repulsion energy | 32.120610 |
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 | 3668 | 3449 | 30.00 | |||
2 | A1 | 2618 | 2462 | 100.83 | |||
3 | A1 | 1653 | 1555 | 74.14 | |||
4 | A1 | 1391 | 1308 | 55.33 | |||
5 | A1 | 1174 | 1104 | 0.04 | |||
6 | A2 | 879 | 826 | 0.00 | |||
7 | B1 | 1031 | 969 | 28.17 | |||
8 | B1 | 596 | 560 | 185.86 | |||
9 | B2 | 3772 | 3547 | 29.14 | |||
10 | B2 | 2695 | 2534 | 176.11 | |||
11 | B2 | 1148 | 1080 | 36.72 | |||
12 | B2 | 748 | 704 | 0.36 |
A | B | C |
---|---|---|
4.56312 | 0.91415 | 0.76158 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.779 |
N2 | 0.000 | 0.000 | 0.613 |
H3 | 0.000 | 1.056 | -1.365 |
H4 | 0.000 | -1.056 | -1.365 |
H5 | 0.000 | 0.847 | 1.166 |
H6 | 0.000 | -0.847 | 1.166 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3923 | 1.2082 | 1.2082 | 2.1213 | 2.1213 | N2 | 1.3923 | 2.2430 | 2.2430 | 1.0112 | 1.0112 | H3 | 1.2082 | 2.2430 | 2.1127 | 2.5401 | 3.1670 | H4 | 1.2082 | 2.2430 | 2.1127 | 3.1670 | 2.5401 | H5 | 2.1213 | 1.0112 | 2.5401 | 3.1670 | 1.6934 | H6 | 2.1213 | 1.0112 | 3.1670 | 2.5401 | 1.6934 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.137 | B1 | N2 | H6 | 123.137 | |
N2 | B1 | H3 | 119.035 | N2 | B1 | H4 | 119.035 | |
H3 | B1 | H4 | 121.929 | H5 | N2 | H6 | 113.726 |