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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -264.303070 |
Energy at 298.15K | -264.306850 |
HF Energy | -263.644046 |
Nuclear repulsion energy | 123.106118 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3785 | 3582 | 15.49 | |||
2 | A1 | 1933 | 1829 | 517.03 | |||
3 | A1 | 1351 | 1279 | 39.26 | |||
4 | A1 | 1015 | 961 | 15.06 | |||
5 | A1 | 557 | 527 | 6.15 | |||
6 | A2 | 550 | 521 | 0.00 | |||
7 | B1 | 810 | 766 | 85.47 | |||
8 | B1 | 624 | 591 | 243.98 | |||
9 | B2 | 3783 | 3580 | 164.96 | |||
10 | B2 | 1545 | 1462 | 152.47 | |||
11 | B2 | 1223 | 1158 | 446.07 | |||
12 | B2 | 615 | 582 | 59.24 |
A | B | C |
---|---|---|
0.39785 | 0.37642 | 0.19342 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.100 |
O2 | 0.000 | 0.000 | 1.308 |
O3 | 0.000 | 1.088 | -0.682 |
O4 | 0.000 | -1.088 | -0.682 |
H5 | 0.000 | 1.852 | -0.079 |
H6 | 0.000 | -1.852 | -0.079 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2081 | 1.3398 | 1.3398 | 1.8606 | 1.8606 | O2 | 1.2081 | 2.2679 | 2.2679 | 2.3136 | 2.3136 | O3 | 1.3398 | 2.2679 | 2.1761 | 0.9734 | 3.0013 | O4 | 1.3398 | 2.2679 | 2.1761 | 3.0013 | 0.9734 | H5 | 1.8606 | 2.3136 | 0.9734 | 3.0013 | 3.7040 | H6 | 1.8606 | 2.3136 | 3.0013 | 0.9734 | 3.7040 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 106.007 | C1 | O4 | H6 | 106.007 | |
O2 | C1 | O3 | 125.697 | O2 | C1 | O4 | 125.697 | |
O3 | C1 | O4 | 108.605 |