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 | -115.375004 |
Energy at 298.15K | -115.379188 |
HF Energy | -115.034075 |
Nuclear repulsion energy | 40.175127 |
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' | 3776 | 3586 | 14.79 | |||
2 | A' | 3169 | 3010 | 31.62 | |||
3 | A' | 3038 | 2885 | 50.26 | |||
4 | A' | 1563 | 1485 | 3.23 | |||
5 | A' | 1530 | 1453 | 6.11 | |||
6 | A' | 1425 | 1354 | 32.63 | |||
7 | A' | 1113 | 1058 | 6.89 | |||
8 | A' | 1088 | 1033 | 108.02 | |||
9 | A" | 3092 | 2937 | 71.50 | |||
10 | A" | 1550 | 1472 | 1.76 | |||
11 | A" | 1200 | 1139 | 0.97 | |||
12 | A" | 350 | 332 | 134.98 |
A | B | C |
---|---|---|
4.22945 | 0.82465 | 0.79501 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.661 | 0.000 |
O2 | -0.046 | -0.757 | 0.000 |
H3 | -1.095 | 0.972 | 0.000 |
H4 | 0.437 | 1.086 | 0.894 |
H5 | 0.437 | 1.086 | -0.894 |
H6 | 0.873 | -1.060 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4180 | 1.0935 | 1.1010 | 1.1010 | 1.9513 | O2 | 1.4180 | 2.0218 | 2.1041 | 2.1041 | 0.9679 | H3 | 1.0935 | 2.0218 | 1.7769 | 1.7769 | 2.8285 | H4 | 1.1010 | 2.1041 | 1.7769 | 1.7873 | 2.3650 | H5 | 1.1010 | 2.1041 | 1.7769 | 1.7873 | 2.3650 | H6 | 1.9513 | 0.9679 | 2.8285 | 2.3650 | 2.3650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.255 | O2 | C1 | H3 | 106.508 | |
O2 | C1 | H4 | 112.683 | O2 | C1 | H5 | 112.683 | |
H3 | C1 | H4 | 108.125 | H3 | C1 | H5 | 108.125 | |
H4 | C1 | H5 | 108.515 |