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 | -152.297386 |
Energy at 298.15K | |
HF Energy | -151.999125 |
Nuclear repulsion energy | 73.116172 |
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 | 3203 | 2993 | 1.83 | |||
2 | A1 | 1614 | 1508 | 0.01 | |||
3 | A1 | 1249 | 1167 | 7.56 | |||
4 | A1 | 1172 | 1095 | 3.57 | |||
5 | A1 | 838 | 783 | 25.08 | |||
6 | A2 | 3275 | 3061 | 0.00 | |||
7 | A2 | 1232 | 1152 | 0.00 | |||
8 | A2 | 1031 | 964 | 0.00 | |||
9 | B1 | 3294 | 3078 | 35.82 | |||
10 | B1 | 1148 | 1073 | 1.90 | |||
11 | B1 | 868 | 811 | 0.02 | |||
12 | B2 | 3188 | 2979 | 18.61 | |||
13 | B2 | 1595 | 1490 | 0.08 | |||
14 | B2 | 1174 | 1097 | 12.63 | |||
15 | B2 | 811 | 758 | 2.08 |
A | B | C |
---|---|---|
0.77617 | 0.72434 | 0.44133 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.906 |
C2 | 0.000 | 0.746 | -0.396 |
C3 | 0.000 | -0.746 | -0.396 |
H4 | 0.918 | 1.273 | -0.623 |
H5 | -0.918 | 1.273 | -0.623 |
H6 | -0.918 | -1.273 | -0.623 |
H7 | 0.918 | -1.273 | -0.623 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.5006 | 1.5006 | 2.1909 | 2.1909 | 2.1909 | 2.1909 | C2 | 1.5006 | 1.4915 | 1.0825 | 1.0825 | 2.2289 | 2.2289 | C3 | 1.5006 | 1.4915 | 2.2289 | 2.2289 | 1.0825 | 1.0825 | H4 | 2.1909 | 1.0825 | 2.2289 | 1.8360 | 3.1384 | 2.5453 | H5 | 2.1909 | 1.0825 | 2.2289 | 1.8360 | 2.5453 | 3.1384 | H6 | 2.1909 | 2.2289 | 1.0825 | 3.1384 | 2.5453 | 1.8360 | H7 | 2.1909 | 2.2289 | 1.0825 | 2.5453 | 3.1384 | 1.8360 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 60.201 | O1 | C2 | H4 | 115.068 | |
O1 | C2 | H5 | 115.068 | O1 | C3 | C2 | 60.201 | |
O1 | C3 | H6 | 115.068 | O1 | C3 | H7 | 115.068 | |
C2 | O1 | C3 | 59.598 | C2 | C3 | H6 | 119.128 | |
C2 | C3 | H7 | 119.128 | C3 | C2 | H4 | 119.128 | |
C3 | C2 | H5 | 119.128 | H4 | C2 | H5 | 115.999 | |
H6 | C3 | H7 | 115.999 |