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 | -340.300885 |
Energy at 298.15K | |
HF Energy | -339.361592 |
Nuclear repulsion energy | 229.399804 |
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 | 3386 | 3184 | 0.15 | |||
2 | A1 | 2014 | 1893 | 684.01 | |||
3 | A1 | 1720 | 1617 | 3.35 | |||
4 | A1 | 1226 | 1153 | 182.98 | |||
5 | A1 | 1142 | 1074 | 5.47 | |||
6 | A1 | 935 | 879 | 31.08 | |||
7 | A1 | 760 | 714 | 4.12 | |||
8 | A2 | 827 | 778 | 0.00 | |||
9 | A2 | 575 | 541 | 0.00 | |||
10 | B1 | 811 | 762 | 8.64 | |||
11 | B1 | 734 | 690 | 76.25 | |||
12 | B1 | 240 | 225 | 1.27 | |||
13 | B2 | 3360 | 3159 | 9.18 | |||
14 | B2 | 1412 | 1328 | 56.74 | |||
15 | B2 | 1143 | 1075 | 124.62 | |||
16 | B2 | 1114 | 1048 | 3.14 | |||
17 | B2 | 924 | 869 | 1.71 | |||
18 | B2 | 546 | 513 | 0.07 |
A | B | C |
---|---|---|
0.31097 | 0.14029 | 0.09668 |
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 | 1.966 |
O3 | 0.000 | 1.110 | -0.016 |
O4 | 0.000 | -1.110 | -0.016 |
C5 | 0.000 | 0.670 | -1.327 |
C6 | 0.000 | -0.670 | -1.327 |
H7 | 0.000 | 1.416 | -2.113 |
H8 | 0.000 | -1.416 | -2.113 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1859 | 1.3656 | 1.3656 | 2.2107 | 2.2107 | 3.2211 | 3.2211 | O2 | 1.1859 | 2.2713 | 2.2713 | 3.3601 | 3.3601 | 4.3179 | 4.3179 | O3 | 1.3656 | 2.2713 | 2.2193 | 1.3824 | 2.2104 | 2.1196 | 3.2827 | O4 | 1.3656 | 2.2713 | 2.2193 | 2.2104 | 1.3824 | 3.2827 | 2.1196 | C5 | 2.2107 | 3.3601 | 1.3824 | 2.2104 | 1.3405 | 1.0838 | 2.2294 | C6 | 2.2107 | 3.3601 | 2.2104 | 1.3824 | 1.3405 | 2.2294 | 1.0838 | H7 | 3.2211 | 4.3179 | 2.1196 | 3.2827 | 1.0838 | 2.2294 | 2.8315 | H8 | 3.2211 | 4.3179 | 3.2827 | 2.1196 | 2.2294 | 1.0838 | 2.8315 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.120 | C1 | O4 | C6 | 107.120 | |
O2 | C1 | O3 | 125.653 | O2 | C1 | O4 | 125.653 | |
O3 | C1 | O4 | 108.695 | O3 | C5 | C6 | 108.532 | |
O3 | C5 | H7 | 118.005 | O4 | C6 | C5 | 108.532 | |
O4 | C6 | H8 | 118.005 | C5 | C6 | H8 | 133.463 | |
C6 | C5 | H7 | 133.463 |