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 | -114.612642 |
Energy at 298.15K | -114.616847 |
HF Energy | -114.396898 |
Nuclear repulsion energy | 39.478678 |
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' | 3584 | 3335 | 0.61 | |||
2 | A' | 3172 | 2952 | 28.09 | |||
3 | A' | 3053 | 2841 | 35.59 | |||
4 | A' | 1621 | 1508 | 3.19 | |||
5 | A' | 1557 | 1449 | 3.70 | |||
6 | A' | 1435 | 1335 | 25.94 | |||
7 | A' | 1103 | 1026 | 19.86 | |||
8 | A' | 1018 | 948 | 68.06 | |||
9 | A" | 3090 | 2875 | 74.55 | |||
10 | A" | 1605 | 1493 | 2.52 | |||
11 | A" | 1186 | 1104 | 0.42 | |||
12 | A" | 373 | 347 | 148.52 |
A | B | C |
---|---|---|
4.22022 | 0.78611 | 0.75812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.685 | 0.000 |
O2 | -0.047 | -0.778 | 0.000 |
H3 | -1.097 | 0.981 | 0.000 |
H4 | 0.434 | 1.108 | 0.891 |
H5 | 0.434 | 1.108 | -0.891 |
H6 | 0.891 | -1.080 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4628 | 1.0907 | 1.0979 | 1.0979 | 1.9992 | O2 | 1.4628 | 2.0482 | 2.1409 | 2.1409 | 0.9862 | H3 | 1.0907 | 2.0482 | 1.7762 | 1.7762 | 2.8639 | H4 | 1.0979 | 2.1409 | 1.7762 | 1.7827 | 2.4069 | H5 | 1.0979 | 2.1409 | 1.7762 | 1.7827 | 2.4069 | H6 | 1.9992 | 0.9862 | 2.8639 | 2.4069 | 2.4069 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.851 | O2 | C1 | H3 | 105.740 | |
O2 | C1 | H4 | 112.680 | O2 | C1 | H5 | 112.680 | |
H3 | C1 | H4 | 108.500 | H3 | C1 | H5 | 108.500 | |
H4 | C1 | H5 | 108.564 |