Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -35.913877 |
Energy at 298.15K | -35.919800 |
HF Energy | -35.557864 |
Nuclear repulsion energy | 65.107348 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3174 | 3067 | 24.19 | 67.59 | 0.68 | 0.81 |
2 | A | 3128 | 3023 | 0.00 | 6.22 | 0.75 | 0.86 |
3 | A | 3037 | 2935 | 18.87 | 278.28 | 0.01 | 0.02 |
4 | A | 1606 | 1552 | 43.54 | 3.77 | 0.41 | 0.58 |
5 | A | 1499 | 1448 | 43.65 | 32.14 | 0.71 | 0.83 |
6 | A | 1498 | 1448 | 0.06 | 30.23 | 0.75 | 0.86 |
7 | A | 1446 | 1397 | 16.80 | 5.36 | 0.24 | 0.38 |
8 | A | 1109 | 1071 | 0.07 | 13.24 | 0.72 | 0.84 |
9 | A | 944 | 912 | 0.00 | 12.05 | 0.75 | 0.86 |
10 | A | 787 | 760 | 0.46 | 18.45 | 0.14 | 0.24 |
11 | A | 365 | 353 | 0.86 | 0.72 | 0.72 | 0.84 |
12 | A | 53 | 51 | 0.00 | 0.29 | 0.75 | 0.86 |
13 | B | 3172 | 3065 | 25.89 | 49.77 | 0.75 | 0.86 |
14 | B | 3134 | 3029 | 68.33 | 101.04 | 0.75 | 0.86 |
15 | B | 3034 | 2932 | 13.10 | 0.22 | 0.75 | 0.86 |
16 | B | 1513 | 1462 | 31.83 | 0.73 | 0.75 | 0.86 |
17 | B | 1500 | 1450 | 0.76 | 1.45 | 0.75 | 0.86 |
18 | B | 1441 | 1392 | 45.26 | 2.16 | 0.75 | 0.86 |
19 | B | 1278 | 1235 | 72.95 | 0.29 | 0.75 | 0.86 |
20 | B | 1146 | 1107 | 2.36 | 0.01 | 0.75 | 0.86 |
21 | B | 940 | 908 | 2.80 | 7.56 | 0.75 | 0.86 |
22 | B | 513 | 496 | 13.98 | 3.57 | 0.75 | 0.86 |
23 | B | 475 | 459 | 0.14 | 0.69 | 0.75 | 0.86 |
24 | B | 147 | 142 | 0.00 | 0.00 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.31536 | 0.26892 | 0.15373 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.171 |
O2 | 0.000 | 0.000 | 1.455 |
C3 | 0.000 | 1.326 | -0.635 |
C4 | 0.000 | -1.326 | -0.635 |
H5 | -0.001 | 2.187 | 0.060 |
H6 | 0.001 | -2.187 | 0.060 |
H7 | 0.897 | 1.374 | -1.290 |
H8 | -0.896 | 1.373 | -1.291 |
H9 | -0.897 | -1.374 | -1.290 |
H10 | 0.896 | -1.373 | -1.291 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2844 | 1.5519 | 1.5519 | 2.1898 | 2.1898 | 2.1972 | 2.1972 | 2.1972 | 2.1972 | O2 | 1.2844 | 2.4758 | 2.4758 | 2.5941 | 2.5941 | 3.1986 | 3.1990 | 3.1986 | 3.1990 | C3 | 1.5519 | 2.4758 | 2.6519 | 1.1069 | 3.5812 | 1.1115 | 1.1115 | 2.9195 | 2.9189 | C4 | 1.5519 | 2.4758 | 2.6519 | 3.5812 | 1.1069 | 2.9195 | 2.9189 | 1.1115 | 1.1115 | H5 | 2.1898 | 2.5941 | 1.1069 | 3.5812 | 4.3740 | 1.8139 | 1.8139 | 3.9126 | 3.9125 | H6 | 2.1898 | 2.5941 | 3.5812 | 1.1069 | 4.3740 | 3.9126 | 3.9125 | 1.8139 | 1.8139 | H7 | 2.1972 | 3.1986 | 1.1115 | 2.9195 | 1.8139 | 3.9126 | 1.7932 | 3.2819 | 2.7476 | H8 | 2.1972 | 3.1990 | 1.1115 | 2.9189 | 1.8139 | 3.9125 | 1.7932 | 2.7476 | 3.2800 | H9 | 2.1972 | 3.1986 | 2.9195 | 1.1115 | 3.9126 | 1.8139 | 3.2819 | 2.7476 | 1.7932 | H10 | 2.1972 | 3.1990 | 2.9189 | 1.1115 | 3.9125 | 1.8139 | 2.7476 | 3.2800 | 1.7932 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 109.758 | C1 | C3 | H7 | 110.064 | |
C1 | C3 | H8 | 110.064 | C1 | C4 | H6 | 109.758 | |
C1 | C4 | H9 | 110.064 | C1 | C4 | H10 | 110.064 | |
O2 | C1 | C3 | 121.306 | O2 | C1 | C4 | 121.306 | |
C3 | C1 | C4 | 117.387 | H5 | C3 | H7 | 109.695 | |
H5 | C3 | H8 | 109.695 | H6 | C4 | H9 | 109.695 | |
H6 | C4 | H10 | 109.695 | H7 | C3 | H8 | 107.534 | |
H9 | C4 | H10 | 107.534 |
Electronic state