Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -96.129280 |
Energy at 298.15K | -96.136483 |
HF Energy | -95.723100 |
Nuclear repulsion energy | 47.902735 |
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 | 3158 | 3158 | 50.71 | |||
2 | A1 | 3022 | 3022 | 0.74 | |||
3 | A1 | 1443 | 1443 | 23.41 | |||
4 | A1 | 1340 | 1340 | 316.13 | |||
5 | A1 | 986 | 986 | 46.81 | |||
6 | A2 | 310 | 310 | 0.00 | |||
7 | E | 3255 | 3255 | 0.36 | |||
7 | E | 3255 | 3255 | 0.36 | |||
8 | E | 2752 | 2752 | 3589.99 | |||
8 | E | 2752 | 2752 | 3590.00 | |||
9 | E | 1551 | 1551 | 1.52 | |||
9 | E | 1551 | 1551 | 1.52 | |||
10 | E | 1493 | 1493 | 48.50 | |||
10 | E | 1493 | 1493 | 48.50 | |||
11 | E | 1275 | 1275 | 9.95 | |||
11 | E | 1275 | 1275 | 9.95 | |||
12 | E | 901 | 901 | 129.78 | |||
12 | E | 901 | 901 | 129.78 |
A | B | C |
---|---|---|
2.79192 | 0.68172 | 0.68172 |
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 | 0.699 |
H3 | 0.000 | -1.027 | -1.127 |
H4 | -0.889 | 0.513 | -1.127 |
H5 | 0.889 | 0.513 | -1.127 |
H6 | 0.000 | 0.971 | 1.077 |
H7 | -0.841 | -0.485 | 1.077 |
H8 | 0.841 | -0.485 | 1.077 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4905 | 1.0805 | 1.0805 | 1.0805 | 2.1055 | 2.1055 | 2.1055 | N2 | 1.4905 | 2.0955 | 2.0955 | 2.0955 | 1.0419 | 1.0419 | 1.0419 | H3 | 1.0805 | 2.0955 | 1.7785 | 1.7785 | 2.9751 | 2.4208 | 2.4208 | H4 | 1.0805 | 2.0955 | 1.7785 | 1.7785 | 2.4208 | 2.4208 | 2.9751 | H5 | 1.0805 | 2.0955 | 1.7785 | 1.7785 | 2.4208 | 2.9751 | 2.4208 | H6 | 2.1055 | 1.0419 | 2.9751 | 2.4208 | 2.4208 | 1.6817 | 1.6817 | H7 | 2.1055 | 1.0419 | 2.4208 | 2.4208 | 2.9751 | 1.6817 | 1.6817 | H8 | 2.1055 | 1.0419 | 2.4208 | 2.9751 | 2.4208 | 1.6817 | 1.6817 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 111.263 | C1 | N2 | H7 | 111.263 | |
C1 | N2 | H8 | 111.263 | N2 | C1 | H3 | 108.134 | |
N2 | C1 | H4 | 108.134 | N2 | C1 | H5 | 108.134 | |
H3 | C1 | H4 | 110.774 | H3 | C1 | H5 | 110.774 | |
H4 | C1 | H5 | 110.774 | H6 | N2 | H7 | 107.622 | |
H6 | N2 | H8 | 107.622 | H7 | N2 | H8 | 107.622 |