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 | -263.972762 |
Energy at 298.15K | -263.976400 |
HF Energy | -263.501133 |
Nuclear repulsion energy | 119.611341 |
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 | 3644 | 3462 | 0.40 | |||
2 | A1 | 1725 | 1639 | 365.87 | |||
3 | A1 | 1284 | 1220 | 40.64 | |||
4 | A1 | 919 | 873 | 21.57 | |||
5 | A1 | 527 | 501 | 7.03 | |||
6 | A2 | 516 | 490 | 0.00 | |||
7 | B1 | 719 | 683 | 65.48 | |||
8 | B1 | 603 | 573 | 358.95 | |||
9 | B2 | 3643 | 3461 | 146.66 | |||
10 | B2 | 1484 | 1410 | 92.49 | |||
11 | B2 | 1095 | 1040 | 512.40 | |||
12 | B2 | 581 | 552 | 51.00 |
A | B | C |
---|---|---|
0.37260 | 0.35637 | 0.18215 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.109 |
O2 | 0.000 | 0.000 | 1.355 |
O3 | 0.000 | 1.116 | -0.700 |
O4 | 0.000 | -1.116 | -0.700 |
H5 | 0.000 | 1.924 | -0.143 |
H6 | 0.000 | -1.924 | -0.143 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2465 | 1.3783 | 1.3783 | 1.9405 | 1.9405 | O2 | 1.2465 | 2.3389 | 2.3389 | 2.4383 | 2.4383 | O3 | 1.3783 | 2.3389 | 2.2320 | 0.9820 | 3.0910 | O4 | 1.3783 | 2.3389 | 2.2320 | 3.0910 | 0.9820 | H5 | 1.9405 | 2.4383 | 0.9820 | 3.0910 | 3.8485 | H6 | 1.9405 | 2.4383 | 3.0910 | 0.9820 | 3.8485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 109.452 | C1 | O4 | H6 | 109.452 | |
O2 | C1 | O3 | 125.936 | O2 | C1 | O4 | 125.936 | |
O3 | C1 | O4 | 108.128 |