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 | -228.406069 |
Energy at 298.15K | -228.411037 |
HF Energy | -227.787256 |
Nuclear repulsion energy | 122.391674 |
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' | 3247 | 3048 | 13.23 | |||
2 | A' | 3154 | 2960 | 45.57 | |||
3 | A' | 3131 | 2938 | 23.96 | |||
4 | A' | 1898 | 1781 | 279.34 | |||
5 | A' | 1557 | 1462 | 9.63 | |||
6 | A' | 1525 | 1432 | 3.56 | |||
7 | A' | 1455 | 1366 | 3.46 | |||
8 | A' | 1300 | 1220 | 313.46 | |||
9 | A' | 1237 | 1161 | 34.65 | |||
10 | A' | 994 | 933 | 25.82 | |||
11 | A' | 800 | 751 | 10.00 | |||
12 | A' | 319 | 300 | 16.15 | |||
13 | A" | 3216 | 3018 | 18.53 | |||
14 | A" | 1548 | 1453 | 6.81 | |||
15 | A" | 1215 | 1140 | 1.69 | |||
16 | A" | 1071 | 1005 | 0.55 | |||
17 | A" | 343 | 322 | 31.90 | |||
18 | A" | 159 | 149 | 0.03 |
A | B | C |
---|---|---|
0.66573 | 0.23163 | 0.17762 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.356 | 0.400 | 0.000 |
O2 | 0.000 | 0.878 | 0.000 |
C3 | -0.930 | -0.086 | 0.000 |
O4 | -0.712 | -1.270 | 0.000 |
H5 | 1.976 | 1.294 | 0.000 |
H6 | 1.546 | -0.203 | 0.890 |
H7 | 1.546 | -0.203 | -0.890 |
H8 | -1.930 | 0.365 | 0.000 |
C1 | O2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4376 | 2.3366 | 2.6579 | 1.0885 | 1.0916 | 1.0916 | 3.2858 | O2 | 1.4376 | 1.3390 | 2.2629 | 2.0197 | 2.0859 | 2.0859 | 1.9967 | C3 | 2.3366 | 1.3390 | 1.2044 | 3.2171 | 2.6339 | 2.6339 | 1.0971 | O4 | 2.6579 | 2.2629 | 1.2044 | 3.7152 | 2.6518 | 2.6518 | 2.0393 | H5 | 1.0885 | 2.0197 | 3.2171 | 3.7152 | 1.7937 | 1.7937 | 4.0151 | H6 | 1.0916 | 2.0859 | 2.6339 | 2.6518 | 1.7937 | 1.7800 | 3.6330 | H7 | 1.0916 | 2.0859 | 2.6339 | 2.6518 | 1.7937 | 1.7800 | 3.6330 | H8 | 3.2858 | 1.9967 | 1.0971 | 2.0393 | 4.0151 | 3.6330 | 3.6330 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 114.561 | O2 | C1 | H5 | 105.339 | |
O2 | C1 | H6 | 110.378 | O2 | C1 | H7 | 110.378 | |
O2 | C3 | O4 | 125.599 | O2 | C3 | H8 | 109.697 | |
O4 | C3 | H8 | 124.704 | H5 | C1 | H6 | 110.729 | |
H5 | C1 | H7 | 110.729 | H6 | C1 | H7 | 109.247 |