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 | -378.261632 |
Energy at 298.15K | -378.264821 |
HF Energy | -377.226047 |
Nuclear repulsion energy | 273.630792 |
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 | 3351 | 3139 | 0.81 | |||
2 | A1 | 1902 | 1782 | 39.74 | |||
3 | A1 | 1661 | 1556 | 3.22 | |||
4 | A1 | 1294 | 1212 | 152.15 | |||
5 | A1 | 1100 | 1030 | 22.04 | |||
6 | A1 | 884 | 827 | 7.85 | |||
7 | A1 | 631 | 591 | 0.22 | |||
8 | A1 | 398 | 373 | 10.05 | |||
9 | A2 | 939 | 879 | 0.00 | |||
10 | A2 | 725 | 679 | 0.00 | |||
11 | A2 | 240 | 224 | 0.00 | |||
12 | B1 | 835 | 782 | 73.56 | |||
13 | B1 | 629 | 589 | 0.76 | |||
14 | B1 | 161 | 151 | 2.30 | |||
15 | B2 | 3331 | 3119 | 1.22 | |||
16 | B2 | 1848 | 1731 | 411.31 | |||
17 | B2 | 1365 | 1278 | 0.32 | |||
18 | B2 | 1089 | 1020 | 88.74 | |||
19 | B2 | 913 | 855 | 152.17 | |||
20 | B2 | 707 | 662 | 33.57 | |||
21 | B2 | 558 | 523 | 5.38 |
A | B | C |
---|---|---|
0.22841 | 0.08099 | 0.05979 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.976 |
C2 | 0.000 | 1.134 | 0.157 |
C3 | 0.000 | -1.134 | 0.157 |
O4 | 0.000 | 2.256 | 0.599 |
O5 | 0.000 | -2.256 | 0.599 |
C6 | 0.000 | 0.670 | -1.257 |
C7 | 0.000 | -0.670 | -1.257 |
H8 | 0.000 | 1.356 | -2.088 |
H9 | 0.000 | -1.356 | -2.088 |
O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3986 | 1.3986 | 2.2875 | 2.2875 | 2.3308 | 2.3308 | 3.3506 | 3.3506 | C2 | 1.3986 | 2.2672 | 1.2064 | 3.4185 | 1.4875 | 2.2914 | 2.2559 | 3.3522 | C3 | 1.3986 | 2.2672 | 3.4185 | 1.2064 | 2.2914 | 1.4875 | 3.3522 | 2.2559 | O4 | 2.2875 | 1.2064 | 3.4185 | 4.5123 | 2.4410 | 3.4648 | 2.8338 | 4.5018 | O5 | 2.2875 | 3.4185 | 1.2064 | 4.5123 | 3.4648 | 2.4410 | 4.5018 | 2.8338 | C6 | 2.3308 | 1.4875 | 2.2914 | 2.4410 | 3.4648 | 1.3399 | 1.0779 | 2.1898 | C7 | 2.3308 | 2.2914 | 1.4875 | 3.4648 | 2.4410 | 1.3399 | 2.1898 | 1.0779 | H8 | 3.3506 | 2.2559 | 3.3522 | 2.8338 | 4.5018 | 1.0779 | 2.1898 | 2.7116 | H9 | 3.3506 | 3.3522 | 2.2559 | 4.5018 | 2.8338 | 2.1898 | 1.0779 | 2.7116 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 122.659 | O1 | C2 | C6 | 107.687 | |
O1 | C3 | O5 | 122.659 | O1 | C3 | C7 | 107.687 | |
C2 | O1 | C3 | 108.302 | C2 | C6 | C7 | 108.162 | |
C2 | C6 | H8 | 122.322 | C3 | C7 | C6 | 108.162 | |
C3 | C7 | H9 | 122.322 | O4 | C2 | C6 | 129.654 | |
O5 | C3 | C7 | 129.654 | C6 | C7 | H9 | 129.516 | |
C7 | C6 | H8 | 129.516 |