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 H in | 1A' |
hartrees | |
---|---|
Energy at 0K | -226.871776 |
Energy at 298.15K | -226.876747 |
Nuclear repulsion energy | 118.210206 |
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' | 3599 | 3349 | 24.91 | |||
2 | A' | 3108 | 2892 | 56.77 | |||
3 | A' | 3087 | 2873 | 25.59 | |||
4 | A' | 1784 | 1660 | 47.77 | |||
5 | A' | 1617 | 1504 | 6.52 | |||
6 | A' | 1513 | 1408 | 104.87 | |||
7 | A' | 1479 | 1377 | 7.18 | |||
8 | A' | 1359 | 1265 | 58.70 | |||
9 | A' | 1097 | 1021 | 36.96 | |||
10 | A' | 863 | 803 | 41.73 | |||
11 | A' | 777 | 723 | 13.04 | |||
12 | A' | 318 | 296 | 22.52 | |||
13 | A" | 3121 | 2904 | 28.30 | |||
14 | A" | 1290 | 1201 | 6.59 | |||
15 | A" | 1172 | 1090 | 0.15 | |||
16 | A" | 820 | 763 | 0.00 | |||
17 | A" | 424 | 394 | 121.54 | |||
18 | A" | 180 | 168 | 12.51 |
A | B | C |
---|---|---|
0.58241 | 0.21939 | 0.16426 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.961 | 0.000 |
C2 | 0.947 | -0.231 | 0.000 |
O3 | -1.370 | 0.504 | 0.000 |
O4 | 0.521 | -1.385 | 0.000 |
H5 | -1.326 | -0.482 | 0.000 |
H6 | 0.209 | 1.572 | 0.885 |
H7 | 0.209 | 1.572 | -0.885 |
H8 | 2.017 | -0.002 | 0.000 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5229 | 1.4441 | 2.4032 | 1.9604 | 1.0954 | 1.0954 | 2.2352 | C2 | 1.5229 | 2.4310 | 1.2303 | 2.2877 | 2.1401 | 2.1401 | 1.0939 | O3 | 1.4441 | 2.4310 | 2.6723 | 0.9872 | 2.1016 | 2.1016 | 3.4244 | O4 | 2.4032 | 1.2303 | 2.6723 | 2.0557 | 3.1023 | 3.1023 | 2.0377 | H5 | 1.9604 | 2.2877 | 0.9872 | 2.0557 | 2.7132 | 2.7132 | 3.3778 | H6 | 1.0954 | 2.1401 | 2.1016 | 3.1023 | 2.7132 | 1.7697 | 2.5553 | H7 | 1.0954 | 2.1401 | 2.1016 | 3.1023 | 2.7132 | 1.7697 | 2.5553 | H8 | 2.2352 | 1.0939 | 3.4244 | 2.0377 | 3.3778 | 2.5553 | 2.5553 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 121.224 | C1 | C2 | H8 | 116.380 | |
C1 | O3 | H5 | 105.941 | C2 | C1 | O3 | 110.014 | |
C2 | C1 | H6 | 108.538 | C2 | C1 | H7 | 108.538 | |
O3 | C1 | H6 | 110.954 | O3 | C1 | H7 | 110.954 | |
O4 | C2 | H8 | 122.396 | H6 | C1 | H7 | 107.758 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.168 | |||
2 | C | 0.288 | |||
3 | O | -0.677 | |||
4 | O | -0.526 | |||
5 | H | 0.402 | |||
6 | H | 0.232 | |||
7 | H | 0.232 | |||
8 | H | 0.216 |
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 |