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 | -139.575910 |
Energy at 298.15K | -139.578121 |
HF Energy | -139.152210 |
Nuclear repulsion energy | 54.935139 |
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' | 3965 | 3965 | 122.75 | |||
2 | A' | 3275 | 3275 | 4.36 | |||
3 | A' | 1849 | 1849 | 324.58 | |||
4 | A' | 1432 | 1432 | 0.28 | |||
5 | A' | 1048 | 1048 | 184.65 | |||
6 | A' | 959 | 959 | 14.08 | |||
7 | A' | 663 | 663 | 81.96 | |||
8 | A' | 353 | 353 | 17.13 | |||
9 | A" | 3363 | 3363 | 0.26 | |||
10 | A" | 827 | 827 | 51.13 | |||
11 | A" | 639 | 639 | 93.19 | |||
12 | A" | 332 | 332 | 1.40 |
A | B | C |
---|---|---|
6.96619 | 0.26979 | 0.26567 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.391 | 0.000 |
B2 | 0.040 | 0.004 | 0.000 |
O3 | 0.040 | -1.322 | 0.000 |
H4 | 0.040 | 1.957 | 0.917 |
H5 | 0.040 | 1.957 | -0.917 |
H6 | -0.840 | -1.706 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3874 | 2.7133 | 1.0773 | 1.0773 | 3.2200 | B2 | 1.3874 | 1.3259 | 2.1578 | 2.1578 | 1.9232 | O3 | 2.7133 | 1.3259 | 3.4050 | 3.4050 | 0.9601 | H4 | 1.0773 | 2.1578 | 3.4050 | 1.8334 | 3.8776 | H5 | 1.0773 | 2.1578 | 3.4050 | 1.8334 | 3.8776 | H6 | 3.2200 | 1.9232 | 0.9601 | 3.8776 | 3.8776 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.692 | |
B2 | C1 | H5 | 121.692 | B2 | O3 | H6 | 113.593 | |
H4 | C1 | H5 | 116.615 |