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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -189.649301 |
Energy at 298.15K | -189.652527 |
HF Energy | -189.163547 |
Nuclear repulsion energy | 74.525859 |
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 | 3762 | 3531 | 37.39 | |||
2 | A | 3345 | 3140 | 6.69 | |||
3 | A | 3206 | 3009 | 10.32 | |||
4 | A | 1493 | 1402 | 8.57 | |||
5 | A | 1436 | 1348 | 57.63 | |||
6 | A | 1240 | 1163 | 32.28 | |||
7 | A | 1200 | 1126 | 18.80 | |||
8 | A | 928 | 871 | 9.56 | |||
9 | A | 810 | 760 | 34.14 | |||
10 | A | 500 | 470 | 1.93 | |||
11 | A | 300 | 282 | 41.06 | |||
12 | A | 213 | 200 | 120.51 |
A | B | C |
---|---|---|
1.73930 | 0.37798 | 0.32271 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.138 | 0.268 | 0.110 |
O2 | 0.069 | -0.570 | -0.072 |
O3 | -1.129 | 0.240 | -0.079 |
H4 | 1.046 | 1.265 | -0.306 |
H5 | 2.066 | -0.288 | 0.043 |
H6 | -1.465 | 0.057 | 0.816 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3713 | 2.2750 | 1.0841 | 1.0840 | 2.7062 | O2 | 1.3713 | 1.4456 | 2.0926 | 2.0206 | 1.8803 | O3 | 2.2750 | 1.4456 | 2.4153 | 3.2404 | 0.9738 | H4 | 1.0841 | 2.0926 | 2.4153 | 1.8907 | 3.0048 | H5 | 1.0840 | 2.0206 | 3.2404 | 1.8907 | 3.6316 | H6 | 2.7062 | 1.8803 | 0.9738 | 3.0048 | 3.6316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.707 | O2 | C1 | H4 | 116.429 | |
O2 | C1 | H5 | 110.218 | O2 | O3 | H6 | 100.176 | |
H4 | C1 | H5 | 121.408 |