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 | -189.472468 |
Energy at 298.15K | -189.476026 |
HF Energy | -189.172905 |
Nuclear repulsion energy | 72.165744 |
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' | 3217 | 3098 | 13.60 | |||
2 | A' | 3064 | 2951 | 25.68 | |||
3 | A' | 1530 | 1474 | 16.28 | |||
4 | A' | 1486 | 1431 | 19.64 | |||
5 | A' | 1380 | 1329 | 119.08 | |||
6 | A' | 1171 | 1128 | 0.14 | |||
7 | A' | 868 | 836 | 18.02 | |||
8 | A' | 457 | 441 | 4.53 | |||
9 | A" | 3199 | 3081 | 27.26 | |||
10 | A" | 1513 | 1457 | 10.17 | |||
11 | A" | 1134 | 1092 | 0.36 | |||
12 | A" | 118 | 114 | 1.40 |
A | B | C |
---|---|---|
1.64104 | 0.34893 | 0.30504 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.048 | -0.499 | 0.000 |
O2 | 0.000 | 0.590 | 0.000 |
O3 | -1.267 | 0.055 | 0.000 |
H4 | 1.997 | 0.050 | 0.000 |
H5 | 0.927 | -1.106 | 0.908 |
H6 | 0.927 | -1.106 | -0.908 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5108 | 2.3800 | 1.0972 | 1.0986 | 1.0986 | O2 | 1.5108 | 1.3755 | 2.0690 | 2.1352 | 2.1352 | O3 | 2.3800 | 1.3755 | 3.2646 | 2.6430 | 2.6430 | H4 | 1.0972 | 2.0690 | 3.2646 | 1.8183 | 1.8183 | H5 | 1.0986 | 2.1352 | 2.6430 | 1.8183 | 1.8154 | H6 | 1.0986 | 2.1352 | 2.6430 | 1.8183 | 1.8154 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 111.001 | O2 | C1 | H4 | 103.862 | |
O2 | C1 | H5 | 108.794 | O2 | C1 | H6 | 108.794 | |
H4 | C1 | H5 | 111.808 | H4 | C1 | H6 | 111.808 | |
H5 | C1 | H6 | 111.424 |