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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -131.501892 |
Energy at 298.15K | -131.504580 |
HF Energy | -131.188095 |
Nuclear repulsion energy | 57.740051 |
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 | 3046 | 2927 | 3.44 | |||
2 | A1 | 2297 | 2207 | 0.14 | |||
3 | A1 | 1494 | 1436 | 8.32 | |||
4 | A1 | 891 | 856 | 3.20 | |||
5 | E | 3111 | 2990 | 3.56 | |||
5 | E | 3111 | 2990 | 3.56 | |||
6 | E | 1561 | 1501 | 11.33 | |||
6 | E | 1561 | 1501 | 11.33 | |||
7 | E | 1132 | 1088 | 2.10 | |||
7 | E | 1132 | 1088 | 2.10 | |||
8 | E | 423 | 406 | 0.00 | |||
8 | E | 423 | 406 | 0.00 |
A | B | C |
---|---|---|
5.24348 | 0.29921 | 0.29921 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.195 |
C2 | 0.000 | 0.000 | 0.283 |
N3 | 0.000 | 0.000 | 1.456 |
H4 | 0.000 | 1.031 | -1.573 |
H5 | 0.893 | -0.516 | -1.573 |
H6 | -0.893 | -0.516 | -1.573 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4782 | 2.6511 | 1.0983 | 1.0983 | 1.0983 | C2 | 1.4782 | 1.1729 | 2.1234 | 2.1234 | 2.1234 | N3 | 2.6511 | 1.1729 | 3.1998 | 3.1998 | 3.1998 | H4 | 1.0983 | 2.1234 | 3.1998 | 1.7861 | 1.7861 | H5 | 1.0983 | 2.1234 | 3.1998 | 1.7861 | 1.7861 | H6 | 1.0983 | 2.1234 | 3.1998 | 1.7861 | 1.7861 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 110.131 | |
C2 | C1 | H5 | 110.131 | C2 | C1 | H6 | 110.131 | |
H4 | C1 | H5 | 108.803 | H4 | C1 | H6 | 108.803 | |
H5 | C1 | H6 | 108.803 |