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 | -139.588038 |
Energy at 298.15K | -139.590187 |
HF Energy | -139.169972 |
Nuclear repulsion energy | 54.363532 |
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' | 3813 | 3656 | 170.07 | |||
2 | A' | 3198 | 3067 | 10.10 | |||
3 | A' | 1763 | 1691 | 375.87 | |||
4 | A' | 1347 | 1291 | 1.91 | |||
5 | A' | 1021 | 979 | 148.26 | |||
6 | A' | 917 | 879 | 17.82 | |||
7 | A' | 621 | 596 | 73.69 | |||
8 | A' | 362 | 348 | 16.29 | |||
9 | A" | 3294 | 3159 | 0.39 | |||
10 | A" | 785 | 753 | 28.65 | |||
11 | A" | 595 | 571 | 81.20 | |||
12 | A" | 321 | 308 | 1.52 |
A | B | C |
---|---|---|
6.77488 | 0.26433 | 0.26021 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.407 | 0.000 |
B2 | 0.040 | 0.002 | 0.000 |
O3 | 0.040 | -1.335 | 0.000 |
H4 | 0.040 | 1.977 | 0.932 |
H5 | 0.040 | 1.977 | -0.932 |
H6 | -0.847 | -1.723 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4046 | 2.7416 | 1.0921 | 1.0921 | 3.2530 | B2 | 1.4046 | 1.3370 | 2.1833 | 2.1833 | 1.9399 | O3 | 2.7416 | 1.3370 | 3.4401 | 3.4401 | 0.9686 | H4 | 1.0921 | 2.1833 | 3.4401 | 1.8632 | 3.9169 | H5 | 1.0921 | 2.1833 | 3.4401 | 1.8632 | 3.9169 | H6 | 3.2530 | 1.9399 | 0.9686 | 3.9169 | 3.9169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.458 | |
B2 | C1 | H5 | 121.458 | B2 | O3 | H6 | 113.614 | |
H4 | C1 | H5 | 117.084 |