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 | -153.348235 |
Energy at 298.15K | |
HF Energy | -152.872501 |
Nuclear repulsion energy | 75.169769 |
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 | 3205 | 2994 | 10.03 | 177.03 | 0.10 | 0.17 |
2 | A1 | 1604 | 1499 | 3.12 | 3.79 | 0.75 | 0.86 |
3 | A1 | 1335 | 1248 | 7.82 | 20.68 | 0.15 | 0.26 |
4 | A1 | 1192 | 1114 | 0.00 | 3.26 | 0.35 | 0.52 |
5 | A1 | 923 | 863 | 53.52 | 10.93 | 0.75 | 0.86 |
6 | A2 | 3295 | 3079 | 0.00 | 93.57 | 0.75 | 0.86 |
7 | A2 | 1215 | 1135 | 0.00 | 4.76 | 0.75 | 0.86 |
8 | A2 | 1070 | 1000 | 0.00 | 0.09 | 0.75 | 0.86 |
9 | B1 | 3309 | 3092 | 45.67 | 13.26 | 0.75 | 0.86 |
10 | B1 | 1191 | 1113 | 2.97 | 14.20 | 0.75 | 0.86 |
11 | B1 | 844 | 789 | 0.11 | 8.13 | 0.75 | 0.86 |
12 | B2 | 3196 | 2987 | 29.22 | 8.07 | 0.75 | 0.86 |
13 | B2 | 1565 | 1462 | 1.25 | 6.17 | 0.75 | 0.86 |
14 | B2 | 1173 | 1096 | 2.42 | 3.28 | 0.75 | 0.86 |
15 | B2 | 875 | 817 | 9.62 | 4.57 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.84722 | 0.74388 | 0.47093 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.860 |
C2 | 0.000 | 0.731 | -0.375 |
C3 | 0.000 | -0.731 | -0.375 |
H4 | 0.916 | 1.264 | -0.596 |
H5 | -0.916 | 1.264 | -0.596 |
H6 | -0.916 | -1.264 | -0.596 |
H7 | 0.916 | -1.264 | -0.596 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4355 | 1.4355 | 2.1347 | 2.1347 | 2.1347 | 2.1347 | C2 | 1.4355 | 1.4627 | 1.0823 | 1.0823 | 2.2068 | 2.2068 | C3 | 1.4355 | 1.4627 | 2.2068 | 2.2068 | 1.0823 | 1.0823 | H4 | 2.1347 | 1.0823 | 2.2068 | 1.8317 | 3.1222 | 2.5284 | H5 | 2.1347 | 1.0823 | 2.2068 | 1.8317 | 2.5284 | 3.1222 | H6 | 2.1347 | 2.2068 | 1.0823 | 3.1222 | 2.5284 | 1.8317 | H7 | 2.1347 | 2.2068 | 1.0823 | 2.5284 | 3.1222 | 1.8317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.371 | O1 | C2 | H4 | 115.238 | |
O1 | C2 | H5 | 115.238 | O1 | C3 | C2 | 59.371 | |
O1 | C3 | H6 | 115.238 | O1 | C3 | H7 | 115.238 | |
C2 | O1 | C3 | 61.259 | C2 | C3 | H6 | 119.490 | |
C2 | C3 | H7 | 119.490 | C3 | C2 | H4 | 119.490 | |
C3 | C2 | H5 | 119.490 | H4 | C2 | H5 | 115.599 | |
H6 | C3 | H7 | 115.599 |
Electronic state