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 | -152.545232 |
Energy at 298.15K | -152.547388 |
HF Energy | -152.219642 |
Nuclear repulsion energy | 61.626807 |
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' | 790 | 746 | ||||
2 | A' | 450 | 425 | ||||
3 | A" | 3121 | 2946 | ||||
4 | A" | 1514 | 1429 | ||||
5 | A" | 989 | 933 | ||||
6 | A" | 64 | 61 | ||||
7 | A' | 3118 | 2943 | ||||
8 | A' | 3019 | 2850 | ||||
9 | A' | 2560 | 2416 | ||||
10 | A' | 1510 | 1425 | ||||
11 | A' | 1420 | 1340 | ||||
12 | A' | 1059 | 999 |
A | B | C |
---|---|---|
2.68821 | 0.31854 | 0.30105 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.994 | -0.672 | 0.000 |
C2 | 0.000 | 0.513 | 0.000 |
O3 | 1.213 | 0.470 | 0.000 |
H4 | -0.470 | -1.641 | 0.000 |
H5 | -1.635 | -0.581 | 0.890 |
H6 | -1.635 | -0.581 | -0.890 |
C1 | C2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.5465 | 2.4847 | 1.1020 | 1.1009 | 1.1009 | C2 | 1.5465 | 1.2137 | 2.2048 | 2.1590 | 2.1590 | O3 | 2.4847 | 1.2137 | 2.6996 | 3.1632 | 3.1632 | H4 | 1.1020 | 2.2048 | 2.6996 | 1.8098 | 1.8098 | H5 | 1.1009 | 2.1590 | 3.1632 | 1.8098 | 1.7809 | H6 | 1.1009 | 2.1590 | 3.1632 | 1.8098 | 1.7809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.953 | C2 | C1 | H4 | 111.606 | |
C2 | C1 | H5 | 108.093 | C2 | C1 | H6 | 108.093 | |
H4 | C1 | H5 | 110.480 | H4 | C1 | H6 | 110.480 | |
H5 | C1 | H6 | 107.965 |
Electronic state