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 | -189.894051 |
Energy at 298.15K | -189.897206 |
HF Energy | -189.249555 |
Nuclear repulsion energy | 74.735737 |
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 | 3757 | 3580 | 42.53 | |||
2 | A | 3336 | 3179 | 0.93 | |||
3 | A | 3184 | 3034 | 7.84 | |||
4 | A | 1456 | 1387 | 4.79 | |||
5 | A | 1373 | 1308 | 53.13 | |||
6 | A | 1214 | 1157 | 40.67 | |||
7 | A | 1167 | 1112 | 14.19 | |||
8 | A | 895 | 853 | 14.31 | |||
9 | A | 719 | 685 | 37.97 | |||
10 | A | 490 | 467 | 1.56 | |||
11 | A | 295 | 282 | 28.75 | |||
12 | A | 192 | 183 | 102.74 |
A | B | C |
---|---|---|
1.74282 | 0.38037 | 0.32447 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.132 | 0.271 | 0.099 |
O2 | 0.074 | -0.571 | -0.068 |
O3 | -1.130 | 0.233 | -0.081 |
H4 | 1.028 | 1.268 | -0.298 |
H5 | 2.059 | -0.278 | 0.063 |
H6 | -1.433 | 0.091 | 0.829 |
C1 | O2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3627 | 2.2697 | 1.0786 | 1.0782 | 2.6729 | O2 | 1.3627 | 1.4479 | 2.0852 | 2.0109 | 1.8743 | O3 | 2.2697 | 1.4479 | 2.4038 | 3.2331 | 0.9693 | H4 | 1.0786 | 2.0852 | 2.4038 | 1.8935 | 2.9520 | H5 | 1.0782 | 2.0109 | 3.2331 | 1.8935 | 3.5941 | H6 | 2.6729 | 1.8743 | 0.9693 | 2.9520 | 3.5941 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | O3 | 107.675 | O2 | C1 | H4 | 116.853 | |
O2 | C1 | H5 | 110.396 | O2 | O3 | H6 | 99.783 | |
H4 | C1 | H5 | 122.787 |