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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -132.375162 |
Energy at 298.15K | -132.377734 |
HF Energy | -131.927620 |
Nuclear repulsion energy | 58.044877 |
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 | 3153 | 2946 | 3.16 | |||
2 | A1 | 2240 | 2093 | 0.19 | |||
3 | A1 | 1465 | 1369 | 1.62 | |||
4 | A1 | 947 | 885 | 1.53 | |||
5 | E | 3255 | 3041 | 1.18 | |||
5 | E | 3255 | 3041 | 1.18 | |||
6 | E | 1537 | 1437 | 9.16 | |||
6 | E | 1537 | 1437 | 9.16 | |||
7 | E | 1091 | 1020 | 1.79 | |||
7 | E | 1091 | 1020 | 1.79 | |||
8 | E | 364 | 340 | 0.59 | |||
8 | E | 364 | 340 | 0.59 |
A | B | C |
---|---|---|
5.35322 | 0.30275 | 0.30275 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.187 |
C2 | 0.000 | 0.000 | 0.273 |
N3 | 0.000 | 0.000 | 1.451 |
H4 | 0.000 | 1.021 | -1.559 |
H5 | 0.884 | -0.510 | -1.559 |
H6 | -0.884 | -0.510 | -1.559 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4598 | 2.6380 | 1.0863 | 1.0863 | 1.0863 | C2 | 1.4598 | 1.1782 | 2.0970 | 2.0970 | 2.0970 | N3 | 2.6380 | 1.1782 | 3.1784 | 3.1784 | 3.1784 | H4 | 1.0863 | 2.0970 | 3.1784 | 1.7677 | 1.7677 | H5 | 1.0863 | 2.0970 | 3.1784 | 1.7677 | 1.7677 | H6 | 1.0863 | 2.0970 | 3.1784 | 1.7677 | 1.7677 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 110.031 | |
C2 | C1 | H5 | 110.031 | C2 | C1 | H6 | 110.031 | |
H4 | C1 | H5 | 108.906 | H4 | C1 | H6 | 108.906 | |
H5 | C1 | H6 | 108.906 |