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 | -81.815881 |
Energy at 298.15K | -81.820140 |
HF Energy | -81.505307 |
Nuclear repulsion energy | 32.017804 |
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 | 3607 | 3607 | 24.63 | |||
2 | A1 | 2576 | 2576 | 101.68 | |||
3 | A1 | 1656 | 1656 | 73.72 | |||
4 | A1 | 1349 | 1349 | 73.72 | |||
5 | A1 | 1146 | 1146 | 0.72 | |||
6 | A2 | 849 | 849 | 0.00 | |||
7 | B1 | 1011 | 1011 | 23.95 | |||
8 | B1 | 608 | 608 | 178.89 | |||
9 | B2 | 3714 | 3714 | 25.46 | |||
10 | B2 | 2652 | 2652 | 168.03 | |||
11 | B2 | 1133 | 1133 | 35.79 | |||
12 | B2 | 732 | 732 | 0.97 |
A | B | C |
---|---|---|
4.56027 | 0.90505 | 0.75518 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.785 |
N2 | 0.000 | 0.000 | 0.617 |
H3 | 0.000 | 1.056 | -1.366 |
H4 | 0.000 | -1.056 | -1.366 |
H5 | 0.000 | 0.847 | 1.170 |
H6 | 0.000 | -0.847 | 1.170 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4020 | 1.2055 | 1.2055 | 2.1304 | 2.1304 | N2 | 1.4020 | 2.2465 | 2.2465 | 1.0117 | 1.0117 | H3 | 1.2055 | 2.2465 | 2.1128 | 2.5440 | 3.1705 | H4 | 1.2055 | 2.2465 | 2.1128 | 3.1705 | 2.5440 | H5 | 2.1304 | 1.0117 | 2.5440 | 3.1705 | 1.6947 | H6 | 2.1304 | 1.0117 | 3.1705 | 2.5440 | 1.6947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.117 | B1 | N2 | H6 | 123.117 | |
N2 | B1 | H3 | 118.797 | N2 | B1 | H4 | 118.797 | |
H3 | B1 | H4 | 122.407 | H5 | N2 | H6 | 113.765 |