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 | -154.966053 |
Energy at 298.15K | -154.972738 |
HF Energy | -154.759106 |
Nuclear repulsion energy | 84.135168 |
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 | 3005 | 22.78 | 102.04 | 0.29 | 0.45 |
2 | A1 | 3003 | 2871 | 62.77 | 277.90 | 0.03 | 0.05 |
3 | A1 | 1535 | 1467 | 2.14 | 10.32 | 0.74 | 0.85 |
4 | A1 | 1504 | 1437 | 0.01 | 4.53 | 0.74 | 0.85 |
5 | A1 | 1279 | 1223 | 6.01 | 1.40 | 0.51 | 0.68 |
6 | A1 | 953 | 911 | 34.51 | 7.96 | 0.43 | 0.60 |
7 | A1 | 415 | 397 | 2.43 | 0.61 | 0.06 | 0.12 |
8 | A2 | 3045 | 2910 | 0.00 | 18.07 | 0.75 | 0.86 |
9 | A2 | 1500 | 1434 | 0.00 | 19.23 | 0.75 | 0.86 |
10 | A2 | 1175 | 1123 | 0.00 | 3.36 | 0.75 | 0.86 |
11 | A2 | 211 | 202 | 0.00 | 0.23 | 0.75 | 0.86 |
12 | B1 | 3039 | 2905 | 134.83 | 103.45 | 0.75 | 0.86 |
13 | B1 | 1509 | 1442 | 11.82 | 0.01 | 0.75 | 0.86 |
14 | B1 | 1206 | 1153 | 8.06 | 0.89 | 0.75 | 0.86 |
15 | B1 | 249 | 238 | 5.39 | 0.01 | 0.75 | 0.86 |
16 | B2 | 3142 | 3003 | 31.71 | 71.24 | 0.75 | 0.86 |
17 | B2 | 2993 | 2861 | 52.72 | 1.74 | 0.75 | 0.86 |
18 | B2 | 1517 | 1450 | 11.98 | 2.77 | 0.75 | 0.86 |
19 | B2 | 1471 | 1406 | 4.45 | 3.07 | 0.75 | 0.86 |
20 | B2 | 1209 | 1155 | 100.11 | 0.20 | 0.75 | 0.86 |
21 | B2 | 1130 | 1080 | 41.49 | 2.99 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.30960 | 0.33723 | 0.29830 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.593 |
C2 | 0.000 | 1.166 | -0.197 |
C3 | 0.000 | -1.166 | -0.197 |
H4 | 0.000 | 2.016 | 0.478 |
H5 | 0.000 | -2.016 | 0.478 |
H6 | 0.887 | 1.218 | -0.835 |
H7 | -0.887 | 1.218 | -0.835 |
H8 | -0.887 | -1.218 | -0.835 |
H9 | 0.887 | -1.218 | -0.835 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4082 | 1.4082 | 2.0197 | 2.0197 | 2.0759 | 2.0759 | 2.0759 | 2.0759 | C2 | 1.4082 | 2.3324 | 1.0854 | 3.2533 | 1.0945 | 1.0945 | 2.6228 | 2.6228 | C3 | 1.4082 | 2.3324 | 3.2533 | 1.0854 | 2.6228 | 2.6228 | 1.0945 | 1.0945 | H4 | 2.0197 | 1.0854 | 3.2533 | 4.0328 | 1.7748 | 1.7748 | 3.6017 | 3.6017 | H5 | 2.0197 | 3.2533 | 1.0854 | 4.0328 | 3.6017 | 3.6017 | 1.7748 | 1.7748 | H6 | 2.0759 | 1.0945 | 2.6228 | 1.7748 | 3.6017 | 1.7749 | 3.0138 | 2.4357 | H7 | 2.0759 | 1.0945 | 2.6228 | 1.7748 | 3.6017 | 1.7749 | 2.4357 | 3.0138 | H8 | 2.0759 | 2.6228 | 1.0945 | 3.6017 | 1.7748 | 3.0138 | 2.4357 | 1.7749 | H9 | 2.0759 | 2.6228 | 1.0945 | 3.6017 | 1.7748 | 2.4357 | 3.0138 | 1.7749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.477 | O1 | C2 | H6 | 111.474 | |
O1 | C2 | H7 | 111.474 | O1 | C3 | H5 | 107.477 | |
O1 | C3 | H8 | 111.474 | O1 | C3 | H9 | 111.474 | |
C2 | O1 | C3 | 111.820 | H4 | C2 | H6 | 109.005 | |
H4 | C2 | H7 | 109.005 | H5 | C3 | H8 | 109.005 | |
H5 | C3 | H9 | 109.005 | H6 | C2 | H7 | 108.352 | |
H8 | C3 | H9 | 108.352 |