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 | -154.672429 |
Energy at 298.15K | -154.679151 |
HF Energy | -154.107505 |
Nuclear repulsion energy | 84.198169 |
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 | 3190 | 3026 | 26.66 | 90.15 | 0.37 | 0.54 |
2 | A1 | 3032 | 2876 | 57.18 | 243.07 | 0.03 | 0.05 |
3 | A1 | 1548 | 1468 | 1.28 | 12.94 | 0.75 | 0.86 |
4 | A1 | 1515 | 1437 | 0.20 | 10.20 | 0.75 | 0.86 |
5 | A1 | 1289 | 1222 | 6.51 | 2.51 | 0.52 | 0.69 |
6 | A1 | 983 | 932 | 35.17 | 8.32 | 0.46 | 0.63 |
7 | A1 | 426 | 404 | 1.98 | 0.46 | 0.02 | 0.05 |
8 | A2 | 3092 | 2933 | 0.00 | 13.92 | 0.75 | 0.86 |
9 | A2 | 1500 | 1423 | 0.00 | 27.98 | 0.75 | 0.86 |
10 | A2 | 1184 | 1123 | 0.00 | 5.13 | 0.75 | 0.86 |
11 | A2 | 205 | 195 | 0.00 | 0.41 | 0.75 | 0.86 |
12 | B1 | 3086 | 2928 | 138.85 | 101.51 | 0.75 | 0.86 |
13 | B1 | 1510 | 1432 | 12.12 | 0.01 | 0.75 | 0.86 |
14 | B1 | 1221 | 1159 | 9.29 | 1.84 | 0.75 | 0.86 |
15 | B1 | 268 | 254 | 6.04 | 0.04 | 0.75 | 0.86 |
16 | B2 | 3189 | 3025 | 28.81 | 72.33 | 0.75 | 0.86 |
17 | B2 | 3023 | 2867 | 52.08 | 0.61 | 0.75 | 0.86 |
18 | B2 | 1525 | 1446 | 13.95 | 3.17 | 0.75 | 0.86 |
19 | B2 | 1486 | 1410 | 5.86 | 5.96 | 0.75 | 0.86 |
20 | B2 | 1235 | 1172 | 108.96 | 0.27 | 0.75 | 0.86 |
21 | B2 | 1148 | 1089 | 22.17 | 3.26 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.28389 | 0.34192 | 0.30090 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.602 |
C2 | 0.000 | 1.156 | -0.199 |
C3 | 0.000 | -1.156 | -0.199 |
H4 | 0.000 | 2.016 | 0.470 |
H5 | 0.000 | -2.016 | 0.470 |
H6 | 0.892 | 1.201 | -0.841 |
H7 | -0.892 | 1.201 | -0.841 |
H8 | -0.892 | -1.201 | -0.841 |
H9 | 0.892 | -1.201 | -0.841 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4069 | 1.4069 | 2.0206 | 2.0206 | 2.0788 | 2.0788 | 2.0788 | 2.0788 | C2 | 1.4069 | 2.3124 | 1.0900 | 3.2424 | 1.0995 | 1.0995 | 2.6011 | 2.6011 | C3 | 1.4069 | 2.3124 | 3.2424 | 1.0900 | 2.6011 | 2.6011 | 1.0995 | 1.0995 | H4 | 2.0206 | 1.0900 | 3.2424 | 4.0326 | 1.7829 | 1.7829 | 3.5873 | 3.5873 | H5 | 2.0206 | 3.2424 | 1.0900 | 4.0326 | 3.5873 | 3.5873 | 1.7829 | 1.7829 | H6 | 2.0788 | 1.0995 | 2.6011 | 1.7829 | 3.5873 | 1.7832 | 2.9923 | 2.4030 | H7 | 2.0788 | 1.0995 | 2.6011 | 1.7829 | 3.5873 | 1.7832 | 2.4030 | 2.9923 | H8 | 2.0788 | 2.6011 | 1.0995 | 3.5873 | 1.7829 | 2.9923 | 2.4030 | 1.7832 | H9 | 2.0788 | 2.6011 | 1.0995 | 3.5873 | 1.7829 | 2.4030 | 2.9923 | 1.7832 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | H4 | 107.366 | O1 | C2 | H6 | 111.492 | |
O1 | C2 | H7 | 111.492 | O1 | C3 | H5 | 107.366 | |
O1 | C3 | H8 | 111.492 | O1 | C3 | H9 | 111.492 | |
C2 | O1 | C3 | 110.539 | H4 | C2 | H6 | 109.031 | |
H4 | C2 | H7 | 109.031 | H5 | C3 | H8 | 109.031 | |
H5 | C3 | H9 | 109.031 | H6 | C2 | H7 | 108.377 | |
H8 | C3 | H9 | 108.377 |