Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -154.767981 |
Energy at 298.15K | -154.774678 |
HF Energy | -154.128683 |
Nuclear repulsion energy | 84.093809 |
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 | 3144 | 3025 | 20.66 | |||
2 | A1 | 3005 | 2892 | 57.91 | |||
3 | A1 | 1536 | 1478 | 2.80 | |||
4 | A1 | 1510 | 1453 | 0.03 | |||
5 | A1 | 1290 | 1241 | 7.55 | |||
6 | A1 | 969 | 932 | 34.00 | |||
7 | A1 | 421 | 405 | 2.36 | |||
8 | A2 | 3054 | 2939 | 0.00 | |||
9 | A2 | 1509 | 1453 | 0.00 | |||
10 | A2 | 1179 | 1135 | 0.00 | |||
11 | A2 | 205 | 197 | 0.00 | |||
12 | B1 | 3049 | 2934 | 110.94 | |||
13 | B1 | 1520 | 1462 | 12.30 | |||
14 | B1 | 1211 | 1165 | 7.97 | |||
15 | B1 | 255 | 245 | 5.17 | |||
16 | B2 | 3142 | 3024 | 29.28 | |||
17 | B2 | 2997 | 2884 | 49.21 | |||
18 | B2 | 1522 | 1464 | 10.12 | |||
19 | B2 | 1477 | 1422 | 3.74 | |||
20 | B2 | 1228 | 1181 | 112.54 | |||
21 | B2 | 1138 | 1095 | 27.82 |
A | B | C |
---|---|---|
1.29842 | 0.33837 | 0.29883 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.590 |
C2 | 0.000 | 1.164 | -0.195 |
C3 | 0.000 | -1.164 | -0.195 |
H4 | 0.000 | 2.018 | 0.480 |
H5 | 0.000 | -2.018 | 0.480 |
H6 | 0.890 | 1.216 | -0.836 |
H7 | -0.890 | 1.216 | -0.836 |
H8 | -0.890 | -1.216 | -0.836 |
H9 | 0.890 | -1.216 | -0.836 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4039 | 1.4039 | 2.0209 | 2.0209 | 2.0743 | 2.0743 | 2.0743 | 2.0743 | C2 | 1.4039 | 2.3274 | 1.0884 | 3.2522 | 1.0974 | 1.0974 | 2.6198 | 2.6198 | C3 | 1.4039 | 2.3274 | 3.2522 | 1.0884 | 2.6198 | 2.6198 | 1.0974 | 1.0974 | H4 | 2.0209 | 1.0884 | 3.2522 | 4.0357 | 1.7788 | 1.7788 | 3.6024 | 3.6024 | H5 | 2.0209 | 3.2522 | 1.0884 | 4.0357 | 3.6024 | 3.6024 | 1.7788 | 1.7788 | H6 | 2.0743 | 1.0974 | 2.6198 | 1.7788 | 3.6024 | 1.7791 | 3.0129 | 2.4315 | H7 | 2.0743 | 1.0974 | 2.6198 | 1.7788 | 3.6024 | 1.7791 | 2.4315 | 3.0129 | H8 | 2.0743 | 2.6198 | 1.0974 | 3.6024 | 1.7788 | 3.0129 | 2.4315 | 1.7791 | H9 | 2.0743 | 2.6198 | 1.0974 | 3.6024 | 1.7788 | 2.4315 | 3.0129 | 1.7791 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.684 | O1 | C2 | H6 | 111.461 | |
O1 | C2 | H7 | 111.461 | O1 | C3 | H5 | 107.684 | |
O1 | C3 | H8 | 111.461 | O1 | C3 | H9 | 111.461 | |
C2 | O1 | C3 | 111.971 | H4 | C2 | H6 | 108.937 | |
H4 | C2 | H7 | 108.937 | H5 | C3 | H8 | 108.937 | |
H5 | C3 | H9 | 108.937 | H6 | C2 | H7 | 108.305 | |
H8 | C3 | H9 | 108.305 |