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 | -340.453035 |
Energy at 298.15K | |
HF Energy | -339.417604 |
Nuclear repulsion energy | 228.715600 |
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 | 3327 | 3209 | ||||
2 | A1 | 1936 | 1868 | ||||
3 | A1 | 1658 | 1600 | ||||
4 | A1 | 1198 | 1156 | ||||
5 | A1 | 1119 | 1080 | ||||
6 | A1 | 896 | 865 | ||||
7 | A1 | 739 | 713 | ||||
8 | A2 | 774 | 747 | ||||
9 | A2 | 551 | 531 | ||||
10 | B1 | 776 | 749 | ||||
11 | B1 | 703 | 678 | ||||
12 | B1 | 231 | 223 | ||||
13 | B2 | 3302 | 3185 | ||||
14 | B2 | 1369 | 1321 | ||||
15 | B2 | 1104 | 1065 | ||||
16 | B2 | 1061 | 1024 | ||||
17 | B2 | 900 | 868 | ||||
18 | B2 | 529 | 511 |
A | B | C |
---|---|---|
0.30918 | 0.13932 | 0.09604 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.784 |
O2 | 0.000 | 0.000 | 1.974 |
O3 | 0.000 | 1.114 | -0.019 |
O4 | 0.000 | -1.114 | -0.019 |
C5 | 0.000 | 0.670 | -1.331 |
C6 | 0.000 | -0.670 | -1.331 |
H7 | 0.000 | 1.416 | -2.110 |
H8 | 0.000 | -1.416 | -2.110 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1893 | 1.3734 | 1.3734 | 2.2191 | 2.2191 | 3.2222 | 3.2222 | O2 | 1.1893 | 2.2828 | 2.2828 | 3.3720 | 3.3720 | 4.3222 | 4.3222 | O3 | 1.3734 | 2.2828 | 2.2282 | 1.3855 | 2.2148 | 2.1129 | 3.2825 | O4 | 1.3734 | 2.2828 | 2.2282 | 2.2148 | 1.3855 | 3.2825 | 2.1129 | C5 | 2.2191 | 3.3720 | 1.3855 | 2.2148 | 1.3401 | 1.0785 | 2.2267 | C6 | 2.2191 | 3.3720 | 2.2148 | 1.3855 | 1.3401 | 2.2267 | 1.0785 | H7 | 3.2222 | 4.3222 | 2.1129 | 3.2825 | 1.0785 | 2.2267 | 2.8320 | H8 | 3.2222 | 4.3222 | 3.2825 | 2.1129 | 2.2267 | 1.0785 | 2.8320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.093 | C1 | O4 | C6 | 107.093 | |
O2 | C1 | O3 | 125.788 | O2 | C1 | O4 | 125.788 | |
O3 | C1 | O4 | 108.425 | O3 | C5 | C6 | 108.695 | |
O3 | C5 | H7 | 117.541 | O4 | C6 | C5 | 108.695 | |
O4 | C6 | H8 | 117.541 | C5 | C6 | H8 | 133.764 | |
C6 | C5 | H7 | 133.764 |