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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.172581 |
Energy at 298.15K | -96.179787 |
HF Energy | -95.736771 |
Nuclear repulsion energy | 47.882934 |
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 | 3112 | 3112 | 49.12 | |||
2 | A1 | 3101 | 3101 | 16.24 | |||
3 | A1 | 1436 | 1436 | 10.65 | |||
4 | A1 | 1378 | 1378 | 541.91 | |||
5 | A1 | 995 | 995 | 55.96 | |||
6 | A2 | 307 | 307 | 0.00 | |||
7 | E | 3213 | 3213 | 2.61 | |||
7 | E | 3213 | 3213 | 2.61 | |||
8 | E | 3047 | 3047 | 1290.52 | |||
8 | E | 3047 | 3047 | 1290.52 | |||
9 | E | 1548 | 1548 | 85.64 | |||
9 | E | 1548 | 1548 | 85.64 | |||
10 | E | 1515 | 1515 | 5.76 | |||
10 | E | 1515 | 1515 | 5.76 | |||
11 | E | 1273 | 1273 | 1.77 | |||
11 | E | 1273 | 1273 | 1.77 | |||
12 | E | 898 | 898 | 88.80 | |||
12 | E | 898 | 898 | 88.80 |
A | B | C |
---|---|---|
2.79135 | 0.68041 | 0.68041 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.791 |
N2 | 0.000 | 0.000 | 0.701 |
H3 | 0.000 | -1.031 | -1.130 |
H4 | -0.893 | 0.515 | -1.130 |
H5 | 0.893 | 0.515 | -1.130 |
H6 | 0.000 | 0.967 | 1.077 |
H7 | -0.837 | -0.483 | 1.077 |
H8 | 0.837 | -0.483 | 1.077 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4919 | 1.0851 | 1.0851 | 1.0851 | 2.1036 | 2.1036 | 2.1036 | N2 | 1.4919 | 2.1012 | 2.1012 | 2.1012 | 1.0376 | 1.0376 | 1.0376 | H3 | 1.0851 | 2.1012 | 1.7853 | 1.7853 | 2.9771 | 2.4234 | 2.4234 | H4 | 1.0851 | 2.1012 | 1.7853 | 1.7853 | 2.4234 | 2.4234 | 2.9771 | H5 | 1.0851 | 2.1012 | 1.7853 | 1.7853 | 2.4234 | 2.9771 | 2.4234 | H6 | 2.1036 | 1.0376 | 2.9771 | 2.4234 | 2.4234 | 1.6748 | 1.6748 | H7 | 2.1036 | 1.0376 | 2.4234 | 2.4234 | 2.9771 | 1.6748 | 1.6748 | H8 | 2.1036 | 1.0376 | 2.4234 | 2.9771 | 2.4234 | 1.6748 | 1.6748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.267 | C1 | N2 | H7 | 111.266 | |
C1 | N2 | H8 | 111.266 | N2 | C1 | H3 | 108.209 | |
N2 | C1 | H4 | 108.209 | N2 | C1 | H5 | 108.209 | |
H3 | C1 | H4 | 110.703 | H3 | C1 | H5 | 110.703 | |
H4 | C1 | H5 | 110.703 | H6 | N2 | H7 | 107.618 | |
H6 | N2 | H8 | 107.618 | H7 | N2 | H8 | 107.618 |