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 | -340.548004 |
Energy at 298.15K | |
HF Energy | -339.449879 |
Nuclear repulsion energy | 229.881619 |
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 | 3368 | 3191 | 0.14 | |||
2 | A1 | 1960 | 1857 | 701.90 | |||
3 | A1 | 1709 | 1619 | 3.69 | |||
4 | A1 | 1222 | 1158 | 160.68 | |||
5 | A1 | 1145 | 1085 | 38.11 | |||
6 | A1 | 921 | 873 | 36.36 | |||
7 | A1 | 759 | 719 | 4.22 | |||
8 | A2 | 756 | 716 | 0.00 | |||
9 | A2 | 534 | 506 | 0.00 | |||
10 | B1 | 776 | 736 | 4.75 | |||
11 | B1 | 708 | 671 | 86.17 | |||
12 | B1 | 219 | 208 | 1.20 | |||
13 | B2 | 3342 | 3166 | 10.04 | |||
14 | B2 | 1405 | 1331 | 38.58 | |||
15 | B2 | 1129 | 1069 | 133.58 | |||
16 | B2 | 1095 | 1038 | 9.39 | |||
17 | B2 | 915 | 867 | 0.46 | |||
18 | B2 | 541 | 513 | 0.01 |
A | B | C |
---|---|---|
0.31378 | 0.14038 | 0.09699 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.781 |
O2 | 0.000 | 0.000 | 1.965 |
O3 | 0.000 | 1.107 | -0.017 |
O4 | 0.000 | -1.107 | -0.017 |
C5 | 0.000 | 0.663 | -1.327 |
C6 | 0.000 | -0.663 | -1.327 |
H7 | 0.000 | 1.405 | -2.102 |
H8 | 0.000 | -1.405 | -2.102 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1837 | 1.3649 | 1.3649 | 2.2105 | 2.2105 | 3.2073 | 3.2073 | O2 | 1.1837 | 2.2705 | 2.2705 | 3.3585 | 3.3585 | 4.3028 | 4.3028 | O3 | 1.3649 | 2.2705 | 2.2137 | 1.3831 | 2.2020 | 2.1057 | 3.2640 | O4 | 1.3649 | 2.2705 | 2.2137 | 2.2020 | 1.3831 | 3.2640 | 2.1057 | C5 | 2.2105 | 3.3585 | 1.3831 | 2.2020 | 1.3262 | 1.0724 | 2.2082 | C6 | 2.2105 | 3.3585 | 2.2020 | 1.3831 | 1.3262 | 2.2082 | 1.0724 | H7 | 3.2073 | 4.3028 | 2.1057 | 3.2640 | 1.0724 | 2.2082 | 2.8097 | H8 | 3.2073 | 4.3028 | 3.2640 | 2.1057 | 2.2082 | 1.0724 | 2.8097 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.101 | C1 | O4 | C6 | 107.101 | |
O2 | C1 | O3 | 125.814 | O2 | C1 | O4 | 125.814 | |
O3 | C1 | O4 | 108.372 | O3 | C5 | C6 | 108.713 | |
O3 | C5 | H7 | 117.528 | O4 | C6 | C5 | 108.713 | |
O4 | C6 | H8 | 117.528 | C5 | C6 | H8 | 133.759 | |
C6 | C5 | H7 | 133.759 |