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 | -30.339410 |
Energy at 298.15K | -30.345945 |
HF Energy | -30.066271 |
Nuclear repulsion energy | 48.544327 |
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 | 3185 | 3078 | 58.79 | 74.91 | 0.44 | 0.61 |
2 | A1 | 3007 | 2906 | 81.68 | 269.75 | 0.03 | 0.06 |
3 | A1 | 1534 | 1482 | 0.84 | 25.81 | 0.75 | 0.86 |
4 | A1 | 1493 | 1443 | 0.04 | 8.85 | 0.64 | 0.78 |
5 | A1 | 1238 | 1196 | 0.04 | 11.17 | 0.61 | 0.76 |
6 | A1 | 850 | 821 | 24.61 | 22.51 | 0.24 | 0.39 |
7 | A1 | 382 | 369 | 4.33 | 0.27 | 0.31 | 0.48 |
8 | A2 | 3096 | 2991 | 0.00 | 8.93 | 0.75 | 0.86 |
9 | A2 | 1504 | 1453 | 0.00 | 38.39 | 0.75 | 0.86 |
10 | A2 | 1132 | 1093 | 0.00 | 24.84 | 0.75 | 0.86 |
11 | A2 | 194 | 187 | 0.00 | 0.72 | 0.75 | 0.86 |
12 | B1 | 3093 | 2989 | 208.49 | 94.39 | 0.75 | 0.86 |
13 | B1 | 1513 | 1462 | 12.82 | 1.38 | 0.75 | 0.86 |
14 | B1 | 1160 | 1120 | 4.55 | 5.51 | 0.75 | 0.86 |
15 | B1 | 235 | 227 | 10.39 | 0.01 | 0.75 | 0.86 |
16 | B2 | 3182 | 3074 | 37.58 | 74.70 | 0.75 | 0.86 |
17 | B2 | 3002 | 2901 | 76.98 | 0.15 | 0.75 | 0.86 |
18 | B2 | 1522 | 1470 | 11.84 | 2.71 | 0.75 | 0.86 |
19 | B2 | 1469 | 1420 | 4.92 | 7.07 | 0.75 | 0.86 |
20 | B2 | 1151 | 1112 | 49.21 | 0.10 | 0.75 | 0.86 |
21 | B2 | 1062 | 1026 | 46.55 | 12.05 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.22366 | 0.30747 | 0.27216 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.615 |
C2 | 0.000 | 1.230 | -0.211 |
C3 | 0.000 | -1.230 | -0.211 |
H4 | 0.000 | 2.069 | 0.507 |
H5 | 0.000 | -2.069 | 0.507 |
H6 | 0.909 | 1.274 | -0.852 |
H7 | -0.909 | 1.274 | -0.852 |
H8 | -0.909 | -1.274 | -0.852 |
H9 | 0.909 | -1.274 | -0.852 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4817 | 1.4817 | 2.0722 | 2.0722 | 2.1456 | 2.1456 | 2.1456 | 2.1456 | C2 | 1.4817 | 2.4605 | 1.1038 | 3.3766 | 1.1138 | 1.1138 | 2.7402 | 2.7402 | C3 | 1.4817 | 2.4605 | 3.3766 | 1.1038 | 2.7402 | 2.7402 | 1.1138 | 1.1138 | H4 | 2.0722 | 1.1038 | 3.3766 | 4.1387 | 1.8184 | 1.8184 | 3.7216 | 3.7216 | H5 | 2.0722 | 3.3766 | 1.1038 | 4.1387 | 3.7216 | 3.7216 | 1.8184 | 1.8184 | H6 | 2.1456 | 1.1138 | 2.7402 | 1.8184 | 3.7216 | 1.8182 | 3.1299 | 2.5476 | H7 | 2.1456 | 1.1138 | 2.7402 | 1.8184 | 3.7216 | 1.8182 | 2.5476 | 3.1299 | H8 | 2.1456 | 2.7402 | 1.1138 | 3.7216 | 1.8184 | 3.1299 | 2.5476 | 1.8182 | H9 | 2.1456 | 2.7402 | 1.1138 | 3.7216 | 1.8184 | 2.5476 | 3.1299 | 1.8182 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 105.605 | O1 | C2 | H6 | 110.716 | |
O1 | C2 | H7 | 110.716 | O1 | C3 | H5 | 105.605 | |
O1 | C3 | H8 | 110.716 | O1 | C3 | H9 | 110.716 | |
C2 | O1 | C3 | 112.253 | H4 | C2 | H6 | 110.168 | |
H4 | C2 | H7 | 110.168 | H5 | C3 | H8 | 110.168 | |
H5 | C3 | H9 | 110.168 | H6 | C2 | H7 | 109.420 | |
H8 | C3 | H9 | 109.420 |
Electronic state