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 | -264.014059 |
Energy at 298.15K | -264.017607 |
HF Energy | -263.557771 |
Nuclear repulsion energy | 118.774309 |
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 | 3654 | 3527 | 0.00 | |||
2 | A1 | 1671 | 1613 | 449.29 | |||
3 | A1 | 1259 | 1215 | 38.24 | |||
4 | A1 | 890 | 859 | 27.28 | |||
5 | A1 | 507 | 489 | 6.52 | |||
6 | A2 | 498 | 481 | 0.00 | |||
7 | B1 | 711 | 686 | 86.95 | |||
8 | B1 | 586 | 566 | 353.52 | |||
9 | B2 | 3652 | 3525 | 154.96 | |||
10 | B2 | 1425 | 1375 | 73.41 | |||
11 | B2 | 1058 | 1021 | 544.67 | |||
12 | B2 | 546 | 527 | 54.69 |
A | B | C |
---|---|---|
0.36627 | 0.35223 | 0.17956 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.114 |
O2 | 0.000 | 0.000 | 1.367 |
O3 | 0.000 | 1.121 | -0.706 |
O4 | 0.000 | -1.121 | -0.706 |
H5 | 0.000 | 1.945 | -0.162 |
H6 | 0.000 | -1.945 | -0.162 |
C1 | O2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.2534 | 1.3888 | 1.3888 | 1.9646 | 1.9646 | O2 | 1.2534 | 2.3566 | 2.3566 | 2.4744 | 2.4744 | O3 | 1.3888 | 2.3566 | 2.2429 | 0.9868 | 3.1144 | O4 | 1.3888 | 2.3566 | 2.2429 | 3.1144 | 0.9868 | H5 | 1.9646 | 2.4744 | 0.9868 | 3.1144 | 3.8903 | H6 | 1.9646 | 2.4744 | 3.1144 | 0.9868 | 3.8903 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H5 | 110.442 | C1 | O4 | H6 | 110.442 | |
O2 | C1 | O3 | 126.149 | O2 | C1 | O4 | 126.149 | |
O3 | C1 | O4 | 107.703 |