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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -154.064297 |
Energy at 298.15K | |
HF Energy | -153.525430 |
Nuclear repulsion energy | 74.295930 |
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' | 3176 | 3022 | 14.58 | |||
2 | A' | 3087 | 2937 | 10.43 | |||
3 | A' | 3014 | 2868 | 16.75 | |||
4 | A' | 1513 | 1440 | 5.46 | |||
5 | A' | 1432 | 1362 | 27.48 | |||
6 | A' | 1414 | 1346 | 8.48 | |||
7 | A' | 1378 | 1311 | 3.72 | |||
8 | A' | 1119 | 1064 | 10.39 | |||
9 | A' | 1087 | 1034 | 11.65 | |||
10 | A' | 906 | 862 | 0.06 | |||
11 | A' | 431 | 410 | 5.54 | |||
12 | A" | 3187 | 3032 | 14.32 | |||
13 | A" | 3049 | 2901 | 4.11 | |||
14 | A" | 1502 | 1429 | 4.65 | |||
15 | A" | 1274 | 1212 | 0.29 | |||
16 | A" | 860 | 818 | 0.02 | |||
17 | A" | 247 | 235 | 2.96 | |||
18 | A" | 423i | 402i | 27.81 |
A | B | C |
---|---|---|
1.31785 | 0.32139 | 0.28541 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.051 | -0.573 | 0.000 |
C2 | 0.000 | 0.522 | 0.000 |
O3 | -1.305 | 0.062 | 0.000 |
H4 | 2.054 | -0.147 | 0.000 |
H5 | 0.941 | -1.199 | 0.882 |
H6 | 0.941 | -1.199 | -0.882 |
H7 | 0.098 | 1.178 | 0.872 |
H8 | 0.098 | 1.178 | -0.872 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5178 | 2.4401 | 1.0895 | 1.0873 | 1.0873 | 2.1756 | 2.1756 | C2 | 1.5178 | 1.3838 | 2.1600 | 2.1509 | 2.1509 | 1.0955 | 1.0955 | O3 | 2.4401 | 1.3838 | 3.3653 | 2.7228 | 2.7228 | 1.9939 | 1.9939 | H4 | 1.0895 | 2.1600 | 3.3653 | 1.7672 | 1.7672 | 2.5177 | 2.5177 | H5 | 1.0873 | 2.1509 | 2.7228 | 1.7672 | 1.7643 | 2.5220 | 3.0720 | H6 | 1.0873 | 2.1509 | 2.7228 | 1.7672 | 1.7643 | 3.0720 | 2.5220 | H7 | 2.1756 | 1.0955 | 1.9939 | 2.5177 | 2.5220 | 3.0720 | 1.7438 | H8 | 2.1756 | 1.0955 | 1.9939 | 2.5177 | 3.0720 | 2.5220 | 1.7438 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 114.404 | C1 | C2 | H7 | 111.696 | |
C1 | C2 | H8 | 111.696 | C2 | C1 | H4 | 110.813 | |
C2 | C1 | H5 | 110.210 | C2 | C1 | H6 | 110.210 | |
O3 | C2 | H7 | 106.492 | O3 | C2 | H8 | 106.492 | |
H4 | C1 | H5 | 108.548 | H4 | C1 | H6 | 108.548 | |
H5 | C1 | H6 | 108.449 | H7 | C2 | H8 | 105.481 |