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 | -228.459761 |
Energy at 298.15K | -228.464683 |
HF Energy | -227.798870 |
Nuclear repulsion energy | 121.784756 |
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' | 3290 | 3090 | 9.12 | |||
2 | A' | 3179 | 2986 | 38.78 | |||
3 | A' | 3151 | 2959 | 27.54 | |||
4 | A' | 1778 | 1670 | 306.28 | |||
5 | A' | 1550 | 1455 | 8.96 | |||
6 | A' | 1508 | 1416 | 3.87 | |||
7 | A' | 1423 | 1336 | 1.01 | |||
8 | A' | 1261 | 1184 | 244.78 | |||
9 | A' | 1208 | 1134 | 97.78 | |||
10 | A' | 954 | 896 | 29.35 | |||
11 | A' | 771 | 724 | 8.21 | |||
12 | A' | 304 | 286 | 14.59 | |||
13 | A" | 3255 | 3057 | 14.60 | |||
14 | A" | 1538 | 1445 | 8.03 | |||
15 | A" | 1200 | 1127 | 2.37 | |||
16 | A" | 1045 | 981 | 0.05 | |||
17 | A" | 346 | 325 | 30.51 | |||
18 | A" | 151 | 142 | 0.05 |
A | B | C |
---|---|---|
0.65872 | 0.22909 | 0.17559 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.362 | 0.405 | 0.000 |
O2 | 0.000 | 0.884 | 0.000 |
C3 | -0.934 | -0.086 | 0.000 |
O4 | -0.714 | -1.283 | 0.000 |
H5 | 1.975 | 1.297 | 0.000 |
H6 | 1.547 | -0.194 | 0.887 |
H7 | 1.547 | -0.194 | -0.887 |
H8 | -1.926 | 0.369 | 0.000 |
C1 | O2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4441 | 2.3480 | 2.6757 | 1.0826 | 1.0860 | 1.0860 | 3.2888 | O2 | 1.4441 | 1.3467 | 2.2822 | 2.0176 | 2.0836 | 2.0836 | 1.9942 | C3 | 2.3480 | 1.3467 | 1.2177 | 3.2210 | 2.6366 | 2.6366 | 1.0917 | O4 | 2.6757 | 2.2822 | 1.2177 | 3.7268 | 2.6613 | 2.6613 | 2.0497 | H5 | 1.0826 | 2.0176 | 3.2210 | 3.7268 | 1.7874 | 1.7874 | 4.0102 | H6 | 1.0860 | 2.0836 | 2.6366 | 2.6613 | 1.7874 | 1.7741 | 3.6284 | H7 | 1.0860 | 2.0836 | 2.6366 | 2.6613 | 1.7874 | 1.7741 | 3.6284 | H8 | 3.2888 | 1.9942 | 1.0917 | 2.0497 | 4.0102 | 3.6284 | 3.6284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 114.519 | O2 | C1 | H5 | 105.073 | |
O2 | C1 | H6 | 110.073 | O2 | C1 | H7 | 110.073 | |
O2 | C3 | O4 | 125.661 | O2 | C3 | H8 | 109.288 | |
O4 | C3 | H8 | 125.052 | H5 | C1 | H6 | 111.009 | |
H5 | C1 | H7 | 111.009 | H6 | C1 | H7 | 109.531 |
Electronic state