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 | -189.246581 |
Energy at 298.15K | -189.249455 |
HF Energy | -188.621160 |
Nuclear repulsion energy | 73.286703 |
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 | 3143 | 2955 | 25.08 | |||
2 | A1 | 1574 | 1479 | 2.80 | |||
3 | A1 | 1317 | 1237 | 31.12 | |||
4 | A1 | 789 | 742 | 1.68 | |||
5 | A2 | 1043 | 980 | 0.00 | |||
6 | B1 | 3249 | 3054 | 25.58 | |||
7 | B1 | 1204 | 1132 | 7.21 | |||
8 | B2 | 1288 | 1211 | 0.84 | |||
9 | B2 | 968 | 910 | 22.68 |
A | B | C |
---|---|---|
0.97057 | 0.84555 | 0.49783 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.726 |
H2 | 0.923 | 0.000 | 1.300 |
H3 | -0.923 | 0.000 | 1.300 |
O4 | 0.000 | 0.742 | -0.435 |
O5 | 0.000 | -0.742 | -0.435 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0874 | 1.0874 | 1.3777 | 1.3777 | H2 | 1.0874 | 1.8465 | 2.1009 | 2.1009 | H3 | 1.0874 | 1.8465 | 2.1009 | 2.1009 | O4 | 1.3777 | 2.1009 | 2.1009 | 1.4848 | O5 | 1.3777 | 2.1009 | 2.1009 | 1.4848 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 57.392 | C1 | O5 | O4 | 57.392 | |
H2 | C1 | H3 | 116.214 | H2 | C1 | O4 | 116.427 | |
H2 | C1 | O5 | 116.427 | H3 | C1 | O4 | 116.427 | |
H3 | C1 | O5 | 116.427 | O4 | C1 | O5 | 65.216 |