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 | -96.163141 |
Energy at 298.15K | -96.170298 |
HF Energy | -95.715403 |
Nuclear repulsion energy | 47.637601 |
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 | 3098 | 2892 | 51.81 | |||
2 | A1 | 2904 | 2712 | 26.95 | |||
3 | A1 | 1399 | 1306 | 44.35 | |||
4 | A1 | 1289 | 1204 | 262.93 | |||
5 | A1 | 965 | 901 | 49.12 | |||
6 | A2 | 294 | 275 | 0.00 | |||
7 | E | 3196 | 2984 | 2.54 | |||
7 | E | 3196 | 2984 | 2.54 | |||
8 | E | 2612 | 2439 | 2679.84 | |||
8 | E | 2612 | 2439 | 2679.84 | |||
9 | E | 1509 | 1409 | 0.42 | |||
9 | E | 1509 | 1409 | 0.42 | |||
10 | E | 1431 | 1336 | 0.97 | |||
10 | E | 1431 | 1336 | 0.97 | |||
11 | E | 1243 | 1160 | 22.31 | |||
11 | E | 1243 | 1160 | 22.31 | |||
12 | E | 875 | 817 | 95.07 | |||
12 | E | 875 | 817 | 95.07 |
A | B | C |
---|---|---|
2.74278 | 0.67662 | 0.67662 |
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 | -1.129 |
H4 | -0.894 | 0.516 | -1.129 |
H5 | 0.894 | 0.516 | -1.129 |
H6 | 0.000 | 0.983 | 1.077 |
H7 | -0.852 | -0.492 | 1.077 |
H8 | 0.852 | -0.492 | 1.077 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4967 | 1.0855 | 1.0855 | 1.0855 | 2.1138 | 2.1138 | 2.1138 | N2 | 1.4967 | 2.1027 | 2.1027 | 2.1027 | 1.0522 | 1.0522 | 1.0522 | H3 | 1.0855 | 2.1027 | 1.7883 | 1.7883 | 2.9884 | 2.4259 | 2.4259 | H4 | 1.0855 | 2.1027 | 1.7883 | 1.7883 | 2.4259 | 2.4259 | 2.9884 | H5 | 1.0855 | 2.1027 | 1.7883 | 1.7883 | 2.4259 | 2.9884 | 2.4259 | H6 | 2.1138 | 1.0522 | 2.9884 | 2.4259 | 2.4259 | 1.7031 | 1.7031 | H7 | 2.1138 | 1.0522 | 2.4259 | 2.4259 | 2.9884 | 1.7031 | 1.7031 | H8 | 2.1138 | 1.0522 | 2.4259 | 2.9884 | 2.4259 | 1.7031 | 1.7031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.849 | C1 | N2 | H7 | 110.849 | |
C1 | N2 | H8 | 110.849 | N2 | C1 | H3 | 107.977 | |
N2 | C1 | H4 | 107.977 | N2 | C1 | H5 | 107.977 | |
H3 | C1 | H4 | 110.923 | H3 | C1 | H5 | 110.923 | |
H4 | C1 | H5 | 110.923 | H6 | N2 | H7 | 108.059 | |
H6 | N2 | H8 | 108.059 | H7 | N2 | H8 | 108.059 |