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 | -153.901611 |
Energy at 298.15K | |
HF Energy | -153.472079 |
Nuclear repulsion energy | 73.770597 |
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' | 3191 | 3040 | 17.83 | |||
2 | A' | 3091 | 2944 | 12.02 | |||
3 | A' | 3017 | 2874 | 23.90 | |||
4 | A' | 1498 | 1427 | 4.56 | |||
5 | A' | 1427 | 1359 | 29.33 | |||
6 | A' | 1400 | 1334 | 6.67 | |||
7 | A' | 1371 | 1306 | 3.73 | |||
8 | A' | 1117 | 1064 | 13.46 | |||
9 | A' | 1098 | 1046 | 8.45 | |||
10 | A' | 910 | 867 | 0.18 | |||
11 | A' | 427 | 407 | 5.42 | |||
12 | A" | 3201 | 3049 | 16.79 | |||
13 | A" | 3063 | 2917 | 10.53 | |||
14 | A" | 1484 | 1414 | 3.90 | |||
15 | A" | 1264 | 1204 | 0.58 | |||
16 | A" | 854 | 813 | 0.00 | |||
17 | A" | 259 | 247 | 4.37 | |||
18 | A" | 429i | 408i | 34.21 |
A | B | C |
---|---|---|
1.29402 | 0.31799 | 0.28231 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.051 | -0.584 | 0.000 |
C2 | 0.000 | 0.522 | 0.000 |
O3 | -1.309 | 0.074 | 0.000 |
H4 | 2.069 | -0.160 | 0.000 |
H5 | 0.937 | -1.220 | 0.892 |
H6 | 0.937 | -1.220 | -0.892 |
H7 | 0.113 | 1.192 | 0.879 |
H8 | 0.113 | 1.192 | -0.879 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5253 | 2.4496 | 1.1029 | 1.1016 | 1.1016 | 2.1924 | 2.1924 | C2 | 1.5253 | 1.3834 | 2.1782 | 2.1695 | 2.1695 | 1.1112 | 1.1112 | O3 | 2.4496 | 1.3834 | 3.3858 | 2.7409 | 2.7409 | 2.0108 | 2.0108 | H4 | 1.1029 | 2.1782 | 3.3858 | 1.7892 | 1.7892 | 2.5352 | 2.5352 | H5 | 1.1016 | 2.1695 | 2.7409 | 1.7892 | 1.7848 | 2.5485 | 3.1038 | H6 | 1.1016 | 2.1695 | 2.7409 | 1.7892 | 1.7848 | 3.1038 | 2.5485 | H7 | 2.1924 | 1.1112 | 2.0108 | 2.5352 | 2.5485 | 3.1038 | 1.7588 | H8 | 2.1924 | 1.1112 | 2.0108 | 2.5352 | 3.1038 | 2.5485 | 1.7588 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 114.648 | C1 | C2 | H7 | 111.550 | |
C1 | C2 | H8 | 111.550 | C2 | C1 | H4 | 110.923 | |
C2 | C1 | H5 | 110.308 | C2 | C1 | H6 | 110.308 | |
O3 | C2 | H7 | 106.917 | O3 | C2 | H8 | 106.917 | |
H4 | C1 | H5 | 108.511 | H4 | C1 | H6 | 108.511 | |
H5 | C1 | H6 | 108.206 | H7 | C2 | H8 | 104.625 |