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 | -139.720410 |
Energy at 298.15K | -139.722609 |
HF Energy | -139.206573 |
Nuclear repulsion energy | 54.904904 |
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' | 3886 | 3658 | 154.12 | |||
2 | A' | 3186 | 2999 | 6.51 | |||
3 | A' | 1806 | 1700 | 359.30 | |||
4 | A' | 1384 | 1303 | 2.36 | |||
5 | A' | 1031 | 970 | 159.65 | |||
6 | A' | 946 | 890 | 16.77 | |||
7 | A' | 664 | 625 | 74.53 | |||
8 | A' | 357 | 336 | 14.68 | |||
9 | A" | 3267 | 3075 | 0.06 | |||
10 | A" | 801 | 754 | 37.27 | |||
11 | A" | 612 | 576 | 82.64 | |||
12 | A" | 329 | 310 | 1.89 |
A | B | C |
---|---|---|
6.94642 | 0.26954 | 0.26536 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.040 | 1.393 | 0.000 |
B2 | 0.040 | 0.002 | 0.000 |
O3 | 0.040 | -1.322 | 0.000 |
H4 | 0.040 | 1.959 | 0.920 |
H5 | 0.040 | 1.959 | -0.920 |
H6 | -0.837 | -1.712 | 0.000 |
C1 | B2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3901 | 2.7142 | 1.0803 | 1.0803 | 3.2256 | B2 | 1.3901 | 1.3241 | 2.1620 | 2.1620 | 1.9253 | O3 | 2.7142 | 1.3241 | 3.4072 | 3.4072 | 0.9597 | H4 | 1.0803 | 2.1620 | 3.4072 | 1.8398 | 3.8844 | H5 | 1.0803 | 2.1620 | 3.4072 | 1.8398 | 3.8844 | H6 | 3.2256 | 1.9253 | 0.9597 | 3.8844 | 3.8844 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | O3 | 180.000 | B2 | C1 | H4 | 121.623 | |
B2 | C1 | H5 | 121.623 | B2 | O3 | H6 | 113.972 | |
H4 | C1 | H5 | 116.754 |