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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -189.188677 |
Energy at 298.15K | -189.193925 |
HF Energy | -188.843953 |
Nuclear repulsion energy | 79.429551 |
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 | 3516 | 3363 | 0.09 | |||
2 | A | 3051 | 2919 | 52.21 | |||
3 | A | 1603 | 1534 | 2.00 | |||
4 | A | 1442 | 1379 | 4.16 | |||
5 | A | 1237 | 1183 | 2.37 | |||
6 | A | 983 | 940 | 106.08 | |||
7 | A | 567 | 542 | 142.59 | |||
8 | A | 397 | 379 | 23.72 | |||
9 | B | 3517 | 3364 | 1.33 | |||
10 | B | 3094 | 2959 | 56.78 | |||
11 | B | 1476 | 1412 | 54.19 | |||
12 | B | 1412 | 1350 | 21.66 | |||
13 | B | 1063 | 1017 | 127.99 | |||
14 | B | 1016 | 972 | 53.80 | |||
15 | B | 399 | 382 | 233.15 |
A | B | C |
---|---|---|
1.33476 | 0.32229 | 0.28488 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.548 |
O2 | 0.000 | 1.206 | -0.251 |
O3 | 0.000 | -1.206 | -0.251 |
H4 | -0.892 | -0.092 | 1.179 |
H5 | 0.892 | 0.092 | 1.179 |
H6 | -0.817 | 1.189 | -0.814 |
H7 | 0.817 | -1.189 | -0.814 |
C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4464 | 1.4464 | 1.0967 | 1.0967 | 1.9841 | 1.9841 | O2 | 1.4464 | 2.4110 | 2.1271 | 2.0203 | 0.9921 | 2.5919 | O3 | 1.4464 | 2.4110 | 2.0203 | 2.1271 | 2.5919 | 0.9921 | H4 | 1.0967 | 2.1271 | 2.0203 | 1.7942 | 2.3704 | 2.8455 | H5 | 1.0967 | 2.0203 | 2.1271 | 1.7942 | 2.8455 | 2.3704 | H6 | 1.9841 | 0.9921 | 2.5919 | 2.3704 | 2.8455 | 2.8851 | H7 | 1.9841 | 2.5919 | 0.9921 | 2.8455 | 2.3704 | 2.8851 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 107.446 | C1 | O3 | H7 | 107.446 | |
O2 | C1 | O3 | 112.911 | O2 | C1 | H4 | 112.809 | |
O2 | C1 | H5 | 104.359 | O3 | C1 | H4 | 104.359 | |
O3 | C1 | H5 | 112.809 | H4 | C1 | H5 | 109.777 |