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 | -302.436452 |
Energy at 298.15K | |
HF Energy | -301.524082 |
Nuclear repulsion energy | 157.951878 |
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 | 3044 | 3044 | ||||
2 | A1 | 1854 | 1854 | ||||
3 | A1 | 1430 | 1430 | ||||
4 | A1 | 1127 | 1127 | ||||
5 | A1 | 529 | 529 | ||||
6 | A1 | 280 | 280 | ||||
7 | A2 | 989 | 989 | ||||
8 | A2 | 170 | 170 | ||||
9 | B1 | 1003 | 1003 | ||||
10 | B1 | 125 | 125 | ||||
11 | B2 | 3022 | 3022 | ||||
12 | B2 | 1776 | 1776 | ||||
13 | B2 | 1375 | 1375 | ||||
14 | B2 | 1051 | 1051 | ||||
15 | B2 | 691 | 691 |
A | B | C |
---|---|---|
1.58365 | 0.08498 | 0.08065 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.407 |
C2 | 0.000 | 1.182 | -0.324 |
C3 | 0.000 | -1.182 | -0.324 |
O4 | 0.000 | 2.255 | 0.217 |
O5 | 0.000 | -2.255 | 0.217 |
H6 | 0.000 | 1.024 | -1.422 |
H7 | 0.000 | -1.024 | -1.422 |
O1 | C2 | C3 | O4 | O5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.3899 | 1.3899 | 2.2633 | 2.2633 | 2.0961 | 2.0961 | C2 | 1.3899 | 2.3643 | 1.2019 | 3.4798 | 1.1090 | 2.4646 | C3 | 1.3899 | 2.3643 | 3.4798 | 1.2019 | 2.4646 | 1.1090 | O4 | 2.2633 | 1.2019 | 3.4798 | 4.5106 | 2.0497 | 3.6665 | O5 | 2.2633 | 3.4798 | 1.2019 | 4.5106 | 3.6665 | 2.0497 | H6 | 2.0961 | 1.1090 | 2.4646 | 2.0497 | 3.6665 | 2.0489 | H7 | 2.0961 | 2.4646 | 1.1090 | 3.6665 | 2.0497 | 2.0489 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.508 | O1 | C2 | H6 | 113.556 | |
O1 | C3 | O5 | 121.508 | C2 | O1 | C3 | 116.541 | |
O4 | C2 | H6 | 124.937 |