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 | -189.744488 |
Energy at 298.15K | -189.748124 |
HF Energy | -189.232329 |
Nuclear repulsion energy | 74.922574 |
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' | 3228 | 3096 | 5.26 | |||
2 | A' | 3098 | 2971 | 20.55 | |||
3 | A' | 1481 | 1420 | 14.07 | |||
4 | A' | 1438 | 1380 | 0.06 | |||
5 | A' | 1250 | 1199 | 97.41 | |||
6 | A' | 1185 | 1137 | 1.35 | |||
7 | A' | 929 | 891 | 17.69 | |||
8 | A' | 500 | 480 | 7.44 | |||
9 | A" | 3221 | 3089 | 8.24 | |||
10 | A" | 1470 | 1410 | 8.79 | |||
11 | A" | 1133 | 1087 | 1.03 | |||
12 | A" | 133 | 127 | 0.10 |
A | B | C |
---|---|---|
1.72421 | 0.38089 | 0.33231 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.992 | -0.497 | 0.000 |
O2 | 0.000 | 0.574 | 0.000 |
O3 | -1.203 | 0.072 | 0.000 |
H4 | 1.964 | 0.012 | 0.000 |
H5 | 0.855 | -1.100 | 0.906 |
H6 | 0.855 | -1.100 | -0.906 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4603 | 2.2684 | 1.0969 | 1.0970 | 1.0970 | O2 | 1.4603 | 1.3041 | 2.0431 | 2.0871 | 2.0871 | O3 | 2.2684 | 1.3041 | 3.1682 | 2.5360 | 2.5360 | H4 | 1.0969 | 2.0431 | 3.1682 | 1.8134 | 1.8134 | H5 | 1.0970 | 2.0871 | 2.5360 | 1.8134 | 1.8116 | H6 | 1.0970 | 2.0871 | 2.5360 | 1.8134 | 1.8116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 110.152 | O2 | C1 | H4 | 105.173 | |
O2 | C1 | H5 | 108.559 | O2 | C1 | H6 | 108.559 | |
H4 | C1 | H5 | 111.486 | H4 | C1 | H6 | 111.486 | |
H5 | C1 | H6 | 111.312 |