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 | -340.383702 |
Energy at 298.15K | |
HF Energy | -339.416043 |
Nuclear repulsion energy | 230.068547 |
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 | 3339 | 3189 | 0.08 | |||
2 | A1 | 1995 | 1906 | 683.09 | |||
3 | A1 | 1710 | 1633 | 2.38 | |||
4 | A1 | 1228 | 1173 | 188.62 | |||
5 | A1 | 1147 | 1095 | 9.58 | |||
6 | A1 | 934 | 892 | 29.84 | |||
7 | A1 | 758 | 724 | 4.04 | |||
8 | A2 | 800 | 764 | 0.00 | |||
9 | A2 | 567 | 541 | 0.00 | |||
10 | B1 | 808 | 772 | 9.27 | |||
11 | B1 | 724 | 691 | 87.78 | |||
12 | B1 | 234 | 223 | 1.60 | |||
13 | B2 | 3312 | 3163 | 7.54 | |||
14 | B2 | 1404 | 1341 | 49.52 | |||
15 | B2 | 1135 | 1084 | 140.27 | |||
16 | B2 | 1116 | 1066 | 1.54 | |||
17 | B2 | 924 | 883 | 0.97 | |||
18 | B2 | 547 | 522 | 0.05 |
A | B | C |
---|---|---|
0.31382 | 0.14078 | 0.09718 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.780 |
O2 | 0.000 | 0.000 | 1.962 |
O3 | 0.000 | 1.105 | -0.016 |
O4 | 0.000 | -1.105 | -0.016 |
C5 | 0.000 | 0.666 | -1.326 |
C6 | 0.000 | -0.666 | -1.326 |
H7 | 0.000 | 1.414 | -2.102 |
H8 | 0.000 | -1.414 | -2.102 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1819 | 1.3620 | 1.3620 | 2.2082 | 2.2082 | 3.2102 | 3.2102 | O2 | 1.1819 | 2.2659 | 2.2659 | 3.3541 | 3.3541 | 4.3029 | 4.3029 | O3 | 1.3620 | 2.2659 | 2.2097 | 1.3807 | 2.2020 | 2.1085 | 3.2700 | O4 | 1.3620 | 2.2659 | 2.2097 | 2.2020 | 1.3807 | 3.2700 | 2.1085 | C5 | 2.2082 | 3.3541 | 1.3807 | 2.2020 | 1.3316 | 1.0781 | 2.2197 | C6 | 2.2082 | 3.3541 | 2.2020 | 1.3807 | 1.3316 | 2.2197 | 1.0781 | H7 | 3.2102 | 4.3029 | 2.1085 | 3.2700 | 1.0781 | 2.2197 | 2.8271 | H8 | 3.2102 | 4.3029 | 3.2700 | 2.1085 | 2.2197 | 1.0781 | 2.8271 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.246 | C1 | O4 | C6 | 107.246 | |
O2 | C1 | O3 | 125.786 | O2 | C1 | O4 | 125.786 | |
O3 | C1 | O4 | 108.427 | O3 | C5 | C6 | 108.541 | |
O3 | C5 | H7 | 117.548 | O4 | C6 | C5 | 108.541 | |
O4 | C6 | H8 | 117.548 | C5 | C6 | H8 | 133.911 | |
C6 | C5 | H7 | 133.911 |