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 | -139.583647 |
Energy at 298.15K | -139.585829 |
HF Energy | -139.159884 |
Nuclear repulsion energy | 54.600362 |
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' | 3902 | 3669 | 149.86 | |||
2 | A' | 3224 | 3032 | 6.10 | |||
3 | A' | 1812 | 1704 | 336.21 | |||
4 | A' | 1365 | 1283 | 1.16 | |||
5 | A' | 1071 | 1007 | 152.43 | |||
6 | A' | 942 | 886 | 16.28 | |||
7 | A' | 636 | 598 | 70.83 | |||
8 | A' | 353 | 332 | 13.54 | |||
9 | A" | 3317 | 3119 | 0.12 | |||
10 | A" | 804 | 756 | 40.88 | |||
11 | A" | 629 | 591 | 82.43 | |||
12 | A" | 322 | 302 | 1.11 |
A | B | C |
---|---|---|
6.72681 | 0.26695 | 0.26280 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.399 | 0.000 |
B2 | 0.041 | -0.002 | 0.000 |
O3 | 0.041 | -1.330 | 0.000 |
H4 | 0.041 | 1.969 | 0.932 |
H5 | 0.041 | 1.969 | -0.932 |
H6 | -0.855 | -1.688 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4010 | 2.7294 | 1.0926 | 1.0926 | 3.2143 | B2 | 1.4010 | 1.3284 | 2.1802 | 2.1802 | 1.9092 | O3 | 2.7294 | 1.3284 | 3.4284 | 3.4284 | 0.9645 | H4 | 1.0926 | 2.1802 | 3.4284 | 1.8646 | 3.8786 | H5 | 1.0926 | 2.1802 | 3.4284 | 1.8646 | 3.8786 | H6 | 3.2143 | 1.9092 | 0.9645 | 3.8786 | 3.8786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.431 | |
B2 | C1 | H5 | 121.431 | B2 | O3 | H6 | 111.762 | |
H4 | C1 | H5 | 117.138 |