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 | -114.629972 |
Energy at 298.15K | -114.634169 |
HF Energy | -114.395882 |
Nuclear repulsion energy | 39.243390 |
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' | 3464 | 3357 | 2.69 | |||
2 | A' | 3109 | 3013 | 27.88 | |||
3 | A' | 2987 | 2895 | 38.47 | |||
4 | A' | 1596 | 1547 | 3.42 | |||
5 | A' | 1530 | 1483 | 4.53 | |||
6 | A' | 1415 | 1371 | 23.62 | |||
7 | A' | 1084 | 1050 | 24.04 | |||
8 | A' | 982 | 952 | 58.02 | |||
9 | A" | 3022 | 2929 | 76.56 | |||
10 | A" | 1578 | 1529 | 2.07 | |||
11 | A" | 1163 | 1127 | 0.30 | |||
12 | A" | 377 | 366 | 141.91 |
A | B | C |
---|---|---|
4.17064 | 0.77678 | 0.74875 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.689 | 0.000 |
O2 | -0.048 | -0.784 | 0.000 |
H3 | -1.103 | 0.982 | 0.000 |
H4 | 0.434 | 1.116 | 0.895 |
H5 | 0.434 | 1.116 | -0.895 |
H6 | 0.902 | -1.076 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4729 | 1.0952 | 1.1028 | 1.1028 | 2.0048 | O2 | 1.4729 | 2.0571 | 2.1552 | 2.1552 | 0.9939 | H3 | 1.0952 | 2.0571 | 1.7839 | 1.7839 | 2.8736 | H4 | 1.1028 | 2.1552 | 1.7839 | 1.7901 | 2.4144 | H5 | 1.1028 | 2.1552 | 1.7839 | 1.7901 | 2.4144 | H6 | 2.0048 | 0.9939 | 2.8736 | 2.4144 | 2.4144 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.116 | O2 | C1 | H3 | 105.511 | |
O2 | C1 | H4 | 112.810 | O2 | C1 | H5 | 112.810 | |
H3 | C1 | H4 | 108.506 | H3 | C1 | H5 | 108.506 | |
H4 | C1 | H5 | 108.512 |
Electronic state