Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.162115 |
Energy at 298.15K | -189.167393 |
HF Energy | -188.845209 |
Nuclear repulsion energy | 79.779035 |
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 | 3612 | 3375 | 1.68 | |||
2 | A | 3116 | 2911 | 54.05 | |||
3 | A | 1632 | 1525 | 2.34 | |||
4 | A | 1458 | 1363 | 3.79 | |||
5 | A | 1253 | 1171 | 2.04 | |||
6 | A | 1007 | 941 | 114.71 | |||
7 | A | 576 | 538 | 148.78 | |||
8 | A | 403 | 376 | 26.71 | |||
9 | B | 3610 | 3373 | 3.28 | |||
10 | B | 3159 | 2952 | 59.75 | |||
11 | B | 1502 | 1403 | 55.43 | |||
12 | B | 1427 | 1333 | 27.76 | |||
13 | B | 1083 | 1012 | 149.54 | |||
14 | B | 1032 | 964 | 52.88 | |||
15 | B | 403 | 376 | 241.16 |
A | B | C |
---|---|---|
1.34601 | 0.32509 | 0.28724 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.546 |
O2 | 0.000 | 1.200 | -0.250 |
O3 | 0.000 | -1.200 | -0.250 |
H4 | -0.889 | -0.089 | 1.173 |
H5 | 0.889 | 0.089 | 1.173 |
H6 | -0.811 | 1.195 | -0.811 |
H7 | 0.811 | -1.195 | -0.811 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4402 | 1.4402 | 1.0911 | 1.0911 | 1.9819 | 1.9819 | O2 | 1.4402 | 2.3995 | 2.1160 | 2.0124 | 0.9858 | 2.5895 | O3 | 1.4402 | 2.3995 | 2.0124 | 2.1160 | 2.5895 | 0.9858 | H4 | 1.0911 | 2.1160 | 2.0124 | 1.7860 | 2.3651 | 2.8370 | H5 | 1.0911 | 2.0124 | 2.1160 | 1.7860 | 2.8370 | 2.3651 | H6 | 1.9819 | 0.9858 | 2.5895 | 2.3651 | 2.8370 | 2.8874 | H7 | 1.9819 | 2.5895 | 0.9858 | 2.8370 | 2.3651 | 2.8874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.096 | C1 | O3 | H7 | 108.096 | |
O2 | C1 | O3 | 112.827 | O2 | C1 | H4 | 112.701 | |
O2 | C1 | H5 | 104.468 | O3 | C1 | H4 | 104.468 | |
O3 | C1 | H5 | 112.701 | H4 | C1 | H5 | 109.853 |