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 | -139.596718 |
Energy at 298.15K | -139.598829 |
HF Energy | -139.158893 |
Nuclear repulsion energy | 54.294272 |
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' | 3811 | 3633 | ||||
2 | A' | 3174 | 3025 | ||||
3 | A' | 1771 | 1688 | ||||
4 | A' | 1348 | 1284 | ||||
5 | A' | 1057 | 1008 | ||||
6 | A' | 916 | 873 | ||||
7 | A' | 612 | 583 | ||||
8 | A' | 321 | 306 | ||||
9 | A" | 3267 | 3114 | ||||
10 | A" | 794 | 757 | ||||
11 | A" | 632 | 602 | ||||
12 | A" | 313 | 298 |
A | B | C |
---|---|---|
6.64131 | 0.26387 | 0.25982 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.041 | 1.408 | 0.000 |
B2 | 0.041 | -0.002 | 0.000 |
O3 | 0.041 | -1.339 | 0.000 |
H4 | 0.041 | 1.979 | 0.936 |
H5 | 0.041 | 1.979 | -0.936 |
H6 | -0.865 | -1.686 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4094 | 2.7462 | 1.0969 | 1.0969 | 3.2238 | B2 | 1.4094 | 1.3369 | 2.1909 | 2.1909 | 1.9126 | O3 | 2.7462 | 1.3369 | 3.4472 | 3.4472 | 0.9701 | H4 | 1.0969 | 2.1909 | 3.4472 | 1.8726 | 3.8900 | H5 | 1.0969 | 2.1909 | 3.4472 | 1.8726 | 3.8900 | H6 | 3.2238 | 1.9126 | 0.9701 | 3.8900 | 3.8900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.394 | |
B2 | C1 | H5 | 121.394 | B2 | O3 | H6 | 111.003 | |
H4 | C1 | H5 | 117.213 |