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 | -338.068915 |
Energy at 298.15K | |
HF Energy | -337.422728 |
Nuclear repulsion energy | 222.423768 |
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 | 3378 | 3202 | 0.59 | |||
2 | A1 | 1856 | 1760 | 386.94 | |||
3 | A1 | 1603 | 1519 | 0.32 | |||
4 | A1 | 1192 | 1130 | 45.67 | |||
5 | A1 | 1051 | 997 | 92.75 | |||
6 | A1 | 803 | 762 | 41.93 | |||
7 | A1 | 717 | 679 | 2.78 | |||
8 | A2 | 831 | 788 | 0.00 | |||
9 | A2 | 558 | 529 | 0.00 | |||
10 | B1 | 761 | 721 | 23.19 | |||
11 | B1 | 701 | 664 | 81.96 | |||
12 | B1 | 232 | 220 | 3.66 | |||
13 | B2 | 3349 | 3174 | 5.35 | |||
14 | B2 | 1361 | 1290 | 1.01 | |||
15 | B2 | 1029 | 975 | 48.33 | |||
16 | B2 | 929 | 880 | 71.39 | |||
17 | B2 | 843 | 799 | 15.61 | |||
18 | B2 | 507 | 481 | 0.17 |
A | B | C |
---|---|---|
0.29462 | 0.13074 | 0.09056 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.823 |
O2 | 0.000 | 0.000 | 2.036 |
O3 | 0.000 | 1.152 | -0.026 |
O4 | 0.000 | -1.152 | -0.026 |
C5 | 0.000 | 0.671 | -1.374 |
C6 | 0.000 | -0.671 | -1.374 |
H7 | 0.000 | 1.407 | -2.156 |
H8 | 0.000 | -1.407 | -2.156 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2126 | 1.4308 | 1.4308 | 2.2978 | 2.2978 | 3.2947 | 3.2947 | O2 | 1.2126 | 2.3617 | 2.3617 | 3.4756 | 3.4756 | 4.4216 | 4.4216 | O3 | 1.4308 | 2.3617 | 2.3031 | 1.4314 | 2.2672 | 2.1452 | 3.3290 | O4 | 1.4308 | 2.3617 | 2.3031 | 2.2672 | 1.4314 | 3.3290 | 2.1452 | C5 | 2.2978 | 3.4756 | 1.4314 | 2.2672 | 1.3422 | 1.0735 | 2.2201 | C6 | 2.2978 | 3.4756 | 2.2672 | 1.4314 | 1.3422 | 2.2201 | 1.0735 | H7 | 3.2947 | 4.4216 | 2.1452 | 3.3290 | 1.0735 | 2.2201 | 2.8139 | H8 | 3.2947 | 4.4216 | 3.3290 | 2.1452 | 2.2201 | 1.0735 | 2.8139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 106.795 | C1 | O4 | C6 | 106.795 | |
O2 | C1 | O3 | 126.408 | O2 | C1 | O4 | 126.408 | |
O3 | C1 | O4 | 107.184 | O3 | C5 | C6 | 109.613 | |
O3 | C5 | H7 | 117.113 | O4 | C6 | C5 | 109.613 | |
O4 | C6 | H8 | 117.113 | C5 | C6 | H8 | 133.274 | |
C6 | C5 | H7 | 133.274 |