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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -152.882217 |
Energy at 298.15K | -152.887230 |
HF Energy | -152.595817 |
Nuclear repulsion energy | 73.780688 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3550 | 3550 | ||||
2 | A | 3176 | 3176 | ||||
3 | A | 3148 | 3148 | ||||
4 | A | 3134 | 3134 | ||||
5 | A | 3058 | 3058 | ||||
6 | A | 1600 | 1600 | ||||
7 | A | 1578 | 1578 | ||||
8 | A | 1496 | 1496 | ||||
9 | A | 1480 | 1480 | ||||
10 | A | 1311 | 1311 | ||||
11 | A | 1188 | 1188 | ||||
12 | A | 1120 | 1120 | ||||
13 | A | 1061 | 1061 | ||||
14 | A | 925 | 925 | ||||
15 | A | 687 | 687 | ||||
16 | A | 401 | 401 | ||||
17 | A | 367 | 367 | ||||
18 | A | 176 | 176 |
A | B | C |
---|---|---|
1.46407 | 0.30775 | 0.26897 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.080 | 0.533 | -0.110 |
C2 | 1.240 | -0.178 | 0.012 |
O3 | -1.186 | -0.345 | 0.028 |
H4 | -0.183 | 1.540 | 0.295 |
H5 | 1.236 | -1.061 | -0.635 |
H6 | 2.053 | 0.486 | -0.296 |
H7 | 1.435 | -0.514 | 1.040 |
H8 | -2.023 | 0.178 | -0.042 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5043 | 1.4189 | 1.0901 | 2.1323 | 2.1414 | 2.1710 | 1.9769 | C2 | 1.5043 | 2.4318 | 2.2487 | 1.0942 | 1.0941 | 1.0996 | 3.2834 | O3 | 1.4189 | 2.4318 | 2.1516 | 2.6109 | 3.3595 | 2.8142 | 0.9900 | H4 | 1.0901 | 2.2487 | 2.1516 | 3.1050 | 2.5413 | 2.7183 | 2.3142 | H5 | 2.1323 | 1.0942 | 2.6109 | 3.1050 | 1.7823 | 1.7738 | 3.5368 | H6 | 2.1414 | 1.0941 | 3.3595 | 2.5413 | 1.7823 | 1.7802 | 4.0960 | H7 | 2.1710 | 1.0996 | 2.8142 | 2.7183 | 1.7738 | 1.7802 | 3.6889 | H8 | 1.9769 | 3.2834 | 0.9900 | 2.3142 | 3.5368 | 4.0960 | 3.6889 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.268 | C1 | C2 | H6 | 109.997 | |
C1 | C2 | H7 | 112.035 | C1 | O3 | H8 | 109.010 | |
C2 | C1 | O3 | 112.555 | C2 | C1 | H4 | 119.308 | |
O3 | C1 | H4 | 117.485 | H5 | C2 | H6 | 109.074 | |
H5 | C2 | H7 | 107.910 | H6 | C2 | H7 | 108.492 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.109 | |||
2 | C | -0.650 | |||
3 | O | -0.672 | |||
4 | H | 0.179 | |||
5 | H | 0.232 | |||
6 | H | 0.204 | |||
7 | H | 0.216 | |||
8 | H | 0.382 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 52.540 |
---|---|
(<r2>)1/2 | 7.248 |