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 | -228.453589 |
Energy at 298.15K | -228.458461 |
HF Energy | -227.818685 |
Nuclear repulsion energy | 120.734615 |
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' | 3816 | 3574 | 59.72 | |||
2 | A' | 3285 | 3077 | 3.96 | |||
3 | A' | 3154 | 2954 | 1.49 | |||
4 | A' | 1858 | 1740 | 231.31 | |||
5 | A' | 1533 | 1436 | 11.99 | |||
6 | A' | 1463 | 1370 | 66.13 | |||
7 | A' | 1380 | 1293 | 43.58 | |||
8 | A' | 1231 | 1153 | 193.63 | |||
9 | A' | 1031 | 965 | 66.22 | |||
10 | A' | 886 | 830 | 3.14 | |||
11 | A' | 583 | 546 | 44.10 | |||
12 | A' | 425 | 398 | 3.97 | |||
13 | A" | 3246 | 3039 | 3.36 | |||
14 | A" | 1537 | 1439 | 7.79 | |||
15 | A" | 1096 | 1027 | 6.24 | |||
16 | A" | 688 | 645 | 119.17 | |||
17 | A" | 552 | 517 | 17.95 | |||
18 | A" | 90 | 84 | 0.49 |
A | B | C |
---|---|---|
0.37313 | 0.31626 | 0.17676 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.070 | -0.899 | 0.000 |
C2 | 0.000 | 0.155 | 0.000 |
O3 | 0.173 | 1.360 | 0.000 |
H4 | 2.044 | -0.422 | 0.000 |
H5 | 0.961 | -1.531 | 0.879 |
H6 | 0.961 | -1.531 | -0.879 |
O7 | -1.239 | -0.409 | 0.000 |
H8 | -1.861 | 0.336 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | O7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5017 | 2.4302 | 1.0841 | 1.0880 | 1.0880 | 2.3606 | 3.1811 | C2 | 1.5017 | 1.2176 | 2.1237 | 2.1300 | 2.1300 | 1.3614 | 1.8702 | O3 | 2.4302 | 1.2176 | 2.5835 | 3.1223 | 3.1223 | 2.2638 | 2.2777 | H4 | 1.0841 | 2.1237 | 2.5835 | 1.7817 | 1.7817 | 3.2830 | 3.9782 | H5 | 1.0880 | 2.1300 | 3.1223 | 1.7817 | 1.7575 | 2.6211 | 3.4962 | H6 | 1.0880 | 2.1300 | 3.1223 | 1.7817 | 1.7575 | 2.6211 | 3.4962 | O7 | 2.3606 | 1.3614 | 2.2638 | 3.2830 | 2.6211 | 2.6211 | 0.9710 | H8 | 3.1811 | 1.8702 | 2.2777 | 3.9782 | 3.4962 | 3.4962 | 0.9710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.363 | C1 | C2 | O7 | 110.979 | |
C2 | C1 | H4 | 109.364 | C2 | C1 | H5 | 109.631 | |
C2 | C1 | H6 | 109.631 | C2 | O7 | H8 | 105.384 | |
O3 | C2 | O7 | 122.658 | H4 | C1 | H5 | 110.225 | |
H4 | C1 | H6 | 110.225 | H5 | C1 | H6 | 107.744 |
Electronic state