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 | -154.784647 |
Energy at 298.15K | -154.791359 |
HF Energy | -154.125106 |
Nuclear repulsion energy | 84.405097 |
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 | 3197 | 3014 | 16.45 | 84.83 | 0.34 | 0.51 |
2 | A1 | 3041 | 2867 | 55.45 | 277.54 | 0.01 | 0.03 |
3 | A1 | 1541 | 1453 | 3.86 | 6.57 | 0.75 | 0.86 |
4 | A1 | 1507 | 1421 | 0.00 | 1.85 | 0.75 | 0.86 |
5 | A1 | 1285 | 1211 | 6.04 | 0.56 | 0.45 | 0.62 |
6 | A1 | 971 | 915 | 36.13 | 8.75 | 0.21 | 0.35 |
7 | A1 | 419 | 395 | 2.54 | 0.75 | 0.13 | 0.22 |
8 | A2 | 3106 | 2928 | 0.00 | 14.37 | 0.75 | 0.86 |
9 | A2 | 1512 | 1426 | 0.00 | 11.43 | 0.75 | 0.86 |
10 | A2 | 1184 | 1116 | 0.00 | 1.52 | 0.75 | 0.86 |
11 | A2 | 211 | 199 | 0.00 | 0.16 | 0.75 | 0.86 |
12 | B1 | 3098 | 2921 | 98.96 | 92.28 | 0.75 | 0.86 |
13 | B1 | 1523 | 1436 | 15.34 | 0.02 | 0.75 | 0.86 |
14 | B1 | 1214 | 1145 | 7.04 | 0.10 | 0.75 | 0.86 |
15 | B1 | 262 | 247 | 5.34 | 0.00 | 0.75 | 0.86 |
16 | B2 | 3196 | 3013 | 22.13 | 57.72 | 0.75 | 0.86 |
17 | B2 | 3035 | 2861 | 53.16 | 0.69 | 0.75 | 0.86 |
18 | B2 | 1526 | 1439 | 11.91 | 1.03 | 0.75 | 0.86 |
19 | B2 | 1479 | 1394 | 2.00 | 1.26 | 0.75 | 0.86 |
20 | B2 | 1231 | 1160 | 109.63 | 0.75 | 0.75 | 0.86 |
21 | B2 | 1144 | 1079 | 27.75 | 1.43 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.30592 | 0.34121 | 0.30120 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.595 |
C2 | 0.000 | 1.159 | -0.197 |
C3 | 0.000 | -1.159 | -0.197 |
H4 | 0.000 | 2.013 | 0.471 |
H5 | 0.000 | -2.013 | 0.471 |
H6 | 0.887 | 1.203 | -0.835 |
H7 | -0.887 | 1.203 | -0.835 |
H8 | -0.887 | -1.203 | -0.835 |
H9 | 0.887 | -1.203 | -0.835 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4040 | 1.4040 | 2.0165 | 2.0165 | 2.0684 | 2.0684 | 2.0684 | 2.0684 | C2 | 1.4040 | 2.3179 | 1.0845 | 3.2414 | 1.0932 | 1.0932 | 2.6021 | 2.6021 | C3 | 1.4040 | 2.3179 | 3.2414 | 1.0845 | 2.6021 | 2.6021 | 1.0932 | 1.0932 | H4 | 2.0165 | 1.0845 | 3.2414 | 4.0254 | 1.7744 | 1.7744 | 3.5822 | 3.5822 | H5 | 2.0165 | 3.2414 | 1.0845 | 4.0254 | 3.5822 | 3.5822 | 1.7744 | 1.7744 | H6 | 2.0684 | 1.0932 | 2.6021 | 1.7744 | 3.5822 | 1.7744 | 2.9892 | 2.4057 | H7 | 2.0684 | 1.0932 | 2.6021 | 1.7744 | 3.5822 | 1.7744 | 2.4057 | 2.9892 | H8 | 2.0684 | 2.6021 | 1.0932 | 3.5822 | 1.7744 | 2.9892 | 2.4057 | 1.7744 | H9 | 2.0684 | 2.6021 | 1.0932 | 3.5822 | 1.7744 | 2.4057 | 2.9892 | 1.7744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.564 | O1 | C2 | H6 | 111.237 | |
O1 | C2 | H7 | 111.237 | O1 | C3 | H5 | 107.564 | |
O1 | C3 | H8 | 111.237 | O1 | C3 | H9 | 111.237 | |
C2 | O1 | C3 | 111.265 | H4 | C2 | H6 | 109.138 | |
H4 | C2 | H7 | 109.138 | H5 | C3 | H8 | 109.138 | |
H5 | C3 | H9 | 109.138 | H6 | C2 | H7 | 108.489 | |
H8 | C3 | H9 | 108.489 |