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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -153.670466 |
Energy at 298.15K | -153.675577 |
HF Energy | -153.400399 |
Nuclear repulsion energy | 72.548160 |
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' | 3155 | 3155 | ||||
2 | A' | 3071 | 3071 | ||||
3 | A' | 3041 | 3041 | ||||
4 | A' | 1572 | 1572 | ||||
5 | A' | 1520 | 1520 | ||||
6 | A' | 1490 | 1490 | ||||
7 | A' | 1418 | 1418 | ||||
8 | A' | 1146 | 1146 | ||||
9 | A' | 1049 | 1049 | ||||
10 | A' | 868 | 868 | ||||
11 | A' | 420 | 420 | ||||
12 | A" | 3169 | 3169 | ||||
13 | A" | 3085 | 3085 | ||||
14 | A" | 1564 | 1564 | ||||
15 | A" | 1315 | 1315 | ||||
16 | A" | 922 | 922 | ||||
17 | A" | 343 | 343 | ||||
18 | A" | 196 | 196 |
A | B | C |
---|---|---|
1.23829 | 0.30835 | 0.27222 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.092 | -0.531 | 0.000 |
C2 | 0.000 | 0.544 | 0.000 |
O3 | -1.346 | -0.009 | 0.000 |
H4 | 2.089 | -0.066 | 0.000 |
H5 | 1.004 | -1.166 | 0.890 |
H6 | 1.004 | -1.166 | -0.890 |
H7 | 0.060 | 1.197 | 0.886 |
H8 | 0.060 | 1.197 | -0.886 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5323 | 2.4938 | 1.0991 | 1.0973 | 1.0973 | 2.1993 | 2.1993 | C2 | 1.5323 | 1.4555 | 2.1758 | 2.1739 | 2.1739 | 1.1024 | 1.1024 | O3 | 2.4938 | 1.4555 | 3.4353 | 2.7669 | 2.7669 | 2.0540 | 2.0540 | H4 | 1.0991 | 2.1758 | 3.4353 | 1.7828 | 1.7828 | 2.5488 | 2.5488 | H5 | 1.0973 | 2.1739 | 2.7669 | 1.7828 | 1.7801 | 2.5455 | 3.1037 | H6 | 1.0973 | 2.1739 | 2.7669 | 1.7828 | 1.7801 | 3.1037 | 2.5455 | H7 | 2.1993 | 1.1024 | 2.0540 | 2.5488 | 2.5455 | 3.1037 | 1.7715 | H8 | 2.1993 | 1.1024 | 2.0540 | 2.5488 | 3.1037 | 2.5455 | 1.7715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 113.131 | C1 | C2 | H7 | 112.145 | |
C1 | C2 | H8 | 112.145 | C2 | C1 | H4 | 110.473 | |
C2 | C1 | H5 | 110.426 | C2 | C1 | H6 | 110.426 | |
O3 | C2 | H7 | 106.004 | O3 | C2 | H8 | 106.004 | |
H4 | C1 | H5 | 108.520 | H4 | C1 | H6 | 108.520 | |
H5 | C1 | H6 | 108.412 | H7 | C2 | H8 | 106.923 |