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 | -114.627470 |
Energy at 298.15K | -114.631669 |
HF Energy | -114.396183 |
Nuclear repulsion energy | 39.313541 |
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' | 3498 | 3401 | 2.09 | |||
2 | A' | 3123 | 3036 | 27.55 | |||
3 | A' | 3003 | 2920 | 35.19 | |||
4 | A' | 1600 | 1555 | 3.02 | |||
5 | A' | 1535 | 1493 | 3.36 | |||
6 | A' | 1422 | 1382 | 25.06 | |||
7 | A' | 1089 | 1059 | 21.28 | |||
8 | A' | 996 | 968 | 59.55 | |||
9 | A" | 3041 | 2957 | 73.03 | |||
10 | A" | 1583 | 1539 | 2.30 | |||
11 | A" | 1167 | 1135 | 0.35 | |||
12 | A" | 375 | 364 | 142.82 |
A | B | C |
---|---|---|
4.18092 | 0.77991 | 0.75186 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.687 | 0.000 |
O2 | -0.048 | -0.782 | 0.000 |
H3 | -1.102 | 0.982 | 0.000 |
H4 | 0.434 | 1.114 | 0.895 |
H5 | 0.434 | 1.114 | -0.895 |
H6 | 0.899 | -1.077 | 0.000 |
C1 | O2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4694 | 1.0947 | 1.1019 | 1.1019 | 2.0023 | O2 | 1.4694 | 2.0551 | 2.1508 | 2.1508 | 0.9918 | H3 | 1.0947 | 2.0551 | 1.7825 | 1.7825 | 2.8712 | H4 | 1.1019 | 2.1508 | 1.7825 | 1.7890 | 2.4114 | H5 | 1.1019 | 2.1508 | 1.7825 | 1.7890 | 2.4114 | H6 | 2.0023 | 0.9918 | 2.8712 | 2.4114 | 2.4114 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.295 | O2 | C1 | H3 | 105.616 | |
O2 | C1 | H4 | 112.759 | O2 | C1 | H5 | 112.759 | |
H3 | C1 | H4 | 108.487 | H3 | C1 | H5 | 108.487 | |
H4 | C1 | H5 | 108.547 |