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 | -189.131005 |
Energy at 298.15K | -189.133892 |
HF Energy | -188.609825 |
Nuclear repulsion energy | 73.112682 |
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 | 3171 | 2988 | 26.99 | |||
2 | A1 | 1607 | 1514 | 7.10 | |||
3 | A1 | 1344 | 1266 | 37.49 | |||
4 | A1 | 811 | 764 | 1.18 | |||
5 | A2 | 1063 | 1002 | 0.00 | |||
6 | B1 | 3274 | 3085 | 25.27 | |||
7 | B1 | 1209 | 1139 | 8.93 | |||
8 | B2 | 1310 | 1234 | 0.34 | |||
9 | B2 | 964 | 908 | 27.18 |
A | B | C |
---|---|---|
0.96105 | 0.84573 | 0.49538 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.732 |
H2 | 0.924 | 0.000 | 1.301 |
H3 | -0.924 | 0.000 | 1.301 |
O4 | 0.000 | 0.755 | -0.437 |
O5 | 0.000 | -0.755 | -0.437 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0854 | 1.0854 | 1.3917 | 1.3917 | H2 | 1.0854 | 1.8485 | 2.1086 | 2.1086 | H3 | 1.0854 | 1.8485 | 2.1086 | 2.1086 | O4 | 1.3917 | 2.1086 | 2.1086 | 1.5090 | O5 | 1.3917 | 2.1086 | 2.1086 | 1.5090 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 57.172 | C1 | O5 | O4 | 57.172 | |
H2 | C1 | H3 | 116.754 | H2 | C1 | O4 | 116.141 | |
H2 | C1 | O5 | 116.141 | H3 | C1 | O4 | 116.141 | |
H3 | C1 | O5 | 116.141 | O4 | C1 | O5 | 65.657 |