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 | -115.565765 |
Energy at 298.15K | -115.569914 |
HF Energy | -115.089679 |
Nuclear repulsion energy | 40.532685 |
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' | 3924 | 3721 | 29.43 | |||
2 | A' | 3150 | 2986 | 27.31 | |||
3 | A' | 3049 | 2891 | 53.71 | |||
4 | A' | 1550 | 1470 | 3.58 | |||
5 | A' | 1515 | 1436 | 4.37 | |||
6 | A' | 1408 | 1335 | 28.41 | |||
7 | A' | 1119 | 1061 | 19.88 | |||
8 | A' | 1086 | 1029 | 92.89 | |||
9 | A" | 3088 | 2928 | 57.05 | |||
10 | A" | 1535 | 1455 | 1.98 | |||
11 | A" | 1202 | 1140 | 1.13 | |||
12 | A" | 309 | 293 | 109.99 |
A | B | C |
---|---|---|
4.32998 | 0.83669 | 0.80740 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.657 | 0.000 |
O2 | -0.046 | -0.752 | 0.000 |
H3 | -1.083 | 0.973 | 0.000 |
H4 | 0.433 | 1.076 | 0.885 |
H5 | 0.433 | 1.076 | -0.885 |
H6 | 0.860 | -1.050 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4087 | 1.0838 | 1.0901 | 1.0901 | 1.9328 | O2 | 1.4087 | 2.0123 | 2.0863 | 2.0863 | 0.9542 | H3 | 1.0838 | 2.0123 | 1.7585 | 1.7585 | 2.8051 | H4 | 1.0901 | 2.0863 | 1.7585 | 1.7697 | 2.3419 | H5 | 1.0901 | 2.0863 | 1.7585 | 1.7697 | 2.3419 | H6 | 1.9328 | 0.9542 | 2.8051 | 2.3419 | 2.3419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.225 | O2 | C1 | H3 | 106.949 | |
O2 | C1 | H4 | 112.593 | O2 | C1 | H5 | 112.593 | |
H3 | C1 | H4 | 107.986 | H3 | C1 | H5 | 107.986 | |
H4 | C1 | H5 | 108.530 |