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 | -96.168407 |
Energy at 298.15K | -96.175573 |
HF Energy | -95.722427 |
Nuclear repulsion energy | 47.659711 |
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 | 3100 | 3100 | 53.74 | |||
2 | A1 | 2922 | 2922 | 3.17 | |||
3 | A1 | 1407 | 1407 | 29.28 | |||
4 | A1 | 1302 | 1302 | 293.25 | |||
5 | A1 | 962 | 962 | 44.22 | |||
6 | A2 | 302 | 302 | 0.00 | |||
7 | E | 3199 | 3199 | 1.55 | |||
7 | E | 3199 | 3199 | 1.55 | |||
8 | E | 2666 | 2666 | 2629.68 | |||
8 | E | 2666 | 2666 | 2629.69 | |||
9 | E | 1519 | 1519 | 0.03 | |||
9 | E | 1519 | 1519 | 0.03 | |||
10 | E | 1447 | 1447 | 12.39 | |||
10 | E | 1447 | 1447 | 12.39 | |||
11 | E | 1244 | 1244 | 11.16 | |||
11 | E | 1244 | 1244 | 11.16 | |||
12 | E | 884 | 884 | 96.46 | |||
12 | E | 884 | 884 | 96.46 |
A | B | C |
---|---|---|
2.75369 | 0.67613 | 0.67613 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.794 |
N2 | 0.000 | 0.000 | 0.703 |
H3 | 0.000 | -1.032 | -1.130 |
H4 | -0.894 | 0.516 | -1.130 |
H5 | 0.894 | 0.516 | -1.130 |
H6 | 0.000 | 0.980 | 1.079 |
H7 | -0.849 | -0.490 | 1.079 |
H8 | 0.849 | -0.490 | 1.079 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4970 | 1.0853 | 1.0853 | 1.0853 | 2.1144 | 2.1144 | 2.1144 | N2 | 1.4970 | 2.1037 | 2.1037 | 2.1037 | 1.0497 | 1.0497 | 1.0497 | H3 | 1.0853 | 2.1037 | 1.7873 | 1.7873 | 2.9884 | 2.4284 | 2.4284 | H4 | 1.0853 | 2.1037 | 1.7873 | 1.7873 | 2.4284 | 2.4284 | 2.9884 | H5 | 1.0853 | 2.1037 | 1.7873 | 1.7873 | 2.4284 | 2.9884 | 2.4284 | H6 | 2.1144 | 1.0497 | 2.9884 | 2.4284 | 2.4284 | 1.6970 | 1.6970 | H7 | 2.1144 | 1.0497 | 2.4284 | 2.4284 | 2.9884 | 1.6970 | 1.6970 | H8 | 2.1144 | 1.0497 | 2.4284 | 2.9884 | 2.4284 | 1.6970 | 1.6970 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.031 | C1 | N2 | H7 | 111.031 | |
C1 | N2 | H8 | 111.031 | N2 | C1 | H3 | 108.044 | |
N2 | C1 | H4 | 108.044 | N2 | C1 | H5 | 108.044 | |
H3 | C1 | H4 | 110.860 | H3 | C1 | H5 | 110.860 | |
H4 | C1 | H5 | 110.860 | H6 | N2 | H7 | 107.868 | |
H6 | N2 | H8 | 107.868 | H7 | N2 | H8 | 107.868 |