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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -190.066022 |
Energy at 298.15K | -190.069356 |
HF Energy | -189.647163 |
Nuclear repulsion energy | 100.270858 |
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' | 3498 | 3362 | 6.17 | |||
2 | A' | 3197 | 3072 | 5.49 | |||
3 | A' | 3094 | 2974 | 12.23 | |||
4 | A' | 2027 | 1948 | 17.54 | |||
5 | A' | 1552 | 1492 | 5.95 | |||
6 | A' | 1440 | 1384 | 43.55 | |||
7 | A' | 1332 | 1280 | 7.23 | |||
8 | A' | 1180 | 1134 | 68.73 | |||
9 | A' | 960 | 923 | 54.31 | |||
10 | A' | 928 | 891 | 103.97 | |||
11 | A' | 604 | 580 | 22.48 | |||
12 | A' | 186 | 179 | 0.42 | |||
13 | A" | 3158 | 3035 | 10.95 | |||
14 | A" | 1103 | 1060 | 0.16 | |||
15 | A" | 932 | 895 | 26.87 | |||
16 | A" | 623 | 598 | 0.31 | |||
17 | A" | 393 | 378 | 164.92 | |||
18 | A" | 230 | 221 | 4.96 |
A | B | C |
---|---|---|
1.39405 | 0.14063 | 0.13118 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.680 | -0.464 | 0.000 |
C2 | 0.000 | 0.667 | 0.000 |
C3 | -0.700 | 1.787 | 0.000 |
O4 | 0.150 | -1.785 | 0.000 |
H5 | 1.766 | -0.501 | 0.000 |
H6 | -1.002 | 2.282 | 0.926 |
H7 | -1.002 | 2.282 | -0.926 |
H8 | -0.842 | -1.727 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3195 | 2.6407 | 1.4234 | 1.0861 | 3.3506 | 3.3506 | 1.9783 | C2 | 1.3195 | 1.3213 | 2.4559 | 2.1170 | 2.1143 | 2.1143 | 2.5373 | C3 | 2.6407 | 1.3213 | 3.6716 | 3.3640 | 1.0922 | 1.0922 | 3.5169 | O4 | 1.4234 | 2.4559 | 3.6716 | 2.0640 | 4.3268 | 4.3268 | 0.9938 | H5 | 1.0861 | 2.1170 | 3.3640 | 2.0640 | 4.0326 | 4.0326 | 2.8820 | H6 | 3.3506 | 2.1143 | 1.0922 | 4.3268 | 4.0326 | 1.8515 | 4.1174 | H7 | 3.3506 | 2.1143 | 1.0922 | 4.3268 | 4.0326 | 1.8515 | 4.1174 | H8 | 1.9783 | 2.5373 | 3.5169 | 0.9938 | 2.8820 | 4.1174 | 4.1174 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.052 | C1 | O4 | H8 | 108.549 | |
C2 | C1 | O4 | 127.069 | C2 | C1 | H5 | 122.998 | |
C2 | C3 | H6 | 122.045 | C2 | C3 | H7 | 122.045 | |
O4 | C1 | H5 | 109.933 | H6 | C3 | H7 | 115.906 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.079 | |||
2 | C | -0.145 | |||
3 | C | -0.409 | |||
4 | O | -0.651 | |||
5 | H | 0.263 | |||
6 | H | 0.235 | |||
7 | H | 0.235 | |||
8 | H | 0.392 |
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|
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> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |