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 | -335.216284 |
Energy at 298.15K | |
HF Energy | -334.876768 |
Nuclear repulsion energy | 220.633391 |
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 | 3591 | 3131 | 11.20 | |||
2 | A1 | 1906 | 1662 | 160.54 | |||
3 | A1 | 1702 | 1484 | 0.80 | |||
4 | A1 | 1244 | 1084 | 62.92 | |||
5 | A1 | 1177 | 1026 | 3.51 | |||
6 | A1 | 874 | 762 | 29.06 | |||
7 | A1 | 714 | 623 | 0.29 | |||
8 | A2 | 881 | 768 | 0.00 | |||
9 | A2 | 549 | 479 | 0.00 | |||
10 | B1 | 761 | 663 | 15.16 | |||
11 | B1 | 640 | 558 | 19.17 | |||
12 | B1 | 236 | 206 | 0.34 | |||
13 | B2 | 3560 | 3104 | 26.39 | |||
14 | B2 | 1482 | 1292 | 6.43 | |||
15 | B2 | 1166 | 1016 | 2.19 | |||
16 | B2 | 1103 | 961 | 61.31 | |||
17 | B2 | 928 | 809 | 0.82 | |||
18 | B2 | 484 | 422 | 1.51 |
A | B | C |
---|---|---|
0.28104 | 0.13140 | 0.08954 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.800 |
O2 | 0.000 | 0.000 | 2.045 |
O3 | 0.000 | 1.185 | -0.031 |
O4 | 0.000 | -1.185 | -0.031 |
C5 | 0.000 | 0.680 | -1.359 |
C6 | 0.000 | -0.680 | -1.359 |
H7 | 0.000 | 1.407 | -2.181 |
H8 | 0.000 | -1.407 | -2.181 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2456 | 1.4468 | 1.4468 | 2.2631 | 2.2631 | 3.2957 | 3.2957 | O2 | 1.2456 | 2.3903 | 2.3903 | 3.4714 | 3.4714 | 4.4539 | 4.4539 | O3 | 1.4468 | 2.3903 | 2.3692 | 1.4205 | 2.2893 | 2.1612 | 3.3671 | O4 | 1.4468 | 2.3903 | 2.3692 | 2.2893 | 1.4205 | 3.3671 | 2.1612 | C5 | 2.2631 | 3.4714 | 1.4205 | 2.2893 | 1.3604 | 1.0970 | 2.2430 | C6 | 2.2631 | 3.4714 | 2.2893 | 1.4205 | 1.3604 | 2.2430 | 1.0970 | H7 | 3.2957 | 4.4539 | 2.1612 | 3.3671 | 1.0970 | 2.2430 | 2.8137 | H8 | 3.2957 | 4.4539 | 3.3671 | 2.1612 | 2.2430 | 1.0970 | 2.8137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 104.238 | C1 | O4 | C6 | 104.238 | |
O2 | C1 | O3 | 125.036 | O2 | C1 | O4 | 125.036 | |
O3 | C1 | O4 | 109.927 | O3 | C5 | C6 | 110.799 | |
O3 | C5 | H7 | 117.719 | O4 | C6 | C5 | 110.799 | |
O4 | C6 | H8 | 117.719 | C5 | C6 | H8 | 131.482 | |
C6 | C5 | H7 | 131.482 |