Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -264.461388 |
Energy at 298.15K | -264.465161 |
HF Energy | -263.728283 |
Nuclear repulsion energy | 123.575564 |
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 | 3901 | 3722 | 15.48 | |||
2 | A1 | 1895 | 1808 | 498.32 | |||
3 | A1 | 1348 | 1286 | 19.47 | |||
4 | A1 | 1001 | 955 | 17.95 | |||
5 | A1 | 560 | 534 | 4.14 | |||
6 | A2 | 524 | 500 | 0.00 | |||
7 | B1 | 813 | 776 | 66.70 | |||
8 | B1 | 603 | 575 | 219.69 | |||
9 | B2 | 3897 | 3718 | 162.84 | |||
10 | B2 | 1515 | 1446 | 130.30 | |||
11 | B2 | 1217 | 1161 | 466.49 | |||
12 | B2 | 617 | 588 | 54.29 |
A | B | C |
---|---|---|
0.40063 | 0.37857 | 0.19464 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.101 |
O2 | 0.000 | 0.000 | 1.303 |
O3 | 0.000 | 1.086 | -0.680 |
O4 | 0.000 | -1.086 | -0.680 |
H5 | 0.000 | 1.834 | -0.075 |
H6 | 0.000 | -1.834 | -0.075 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2022 | 1.3378 | 1.3378 | 1.8422 | 1.8422 | O2 | 1.2022 | 2.2610 | 2.2610 | 2.2938 | 2.2938 | O3 | 1.3378 | 2.2610 | 2.1727 | 0.9615 | 2.9821 | O4 | 1.3378 | 2.2610 | 2.1727 | 2.9821 | 0.9615 | H5 | 1.8422 | 2.2938 | 0.9615 | 2.9821 | 3.6675 | H6 | 1.8422 | 2.2938 | 2.9821 | 0.9615 | 3.6675 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 105.311 | C1 | O4 | H6 | 105.311 | |
O2 | C1 | O3 | 125.704 | O2 | C1 | O4 | 125.704 | |
O3 | C1 | O4 | 108.592 |