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 | -372.676815 |
Energy at 298.15K | -372.679597 |
HF Energy | -372.261911 |
Nuclear repulsion energy | 265.091458 |
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 | 3563 | 3107 | 6.44 | |||
2 | A1 | 1837 | 1602 | 3.25 | |||
3 | A1 | 1704 | 1486 | 2.74 | |||
4 | A1 | 1292 | 1127 | 99.85 | |||
5 | A1 | 1132 | 987 | 9.41 | |||
6 | A1 | 861 | 751 | 0.42 | |||
7 | A1 | 645 | 562 | 0.41 | |||
8 | A1 | 383 | 334 | 7.64 | |||
9 | A2 | 1021 | 890 | 0.00 | |||
10 | A2 | 723 | 630 | 0.00 | |||
11 | A2 | 274 | 239 | 0.00 | |||
12 | B1 | 838 | 731 | 30.46 | |||
13 | B1 | 575 | 501 | 2.54 | |||
14 | B1 | 148 | 129 | 0.44 | |||
15 | B2 | 3534 | 3081 | 13.14 | |||
16 | B2 | 1768 | 1541 | 89.09 | |||
17 | B2 | 1424 | 1242 | 0.09 | |||
18 | B2 | 1145 | 999 | 142.88 | |||
19 | B2 | 949 | 827 | 38.98 | |||
20 | B2 | 728 | 635 | 3.04 | |||
21 | B2 | 545 | 475 | 2.16 |
A | B | C |
---|---|---|
0.21072 | 0.07666 | 0.05621 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.018 |
C2 | 0.000 | 1.161 | 0.157 |
C3 | 0.000 | -1.161 | 0.157 |
O4 | 0.000 | 2.325 | 0.625 |
O5 | 0.000 | -2.325 | 0.625 |
C6 | 0.000 | 0.675 | -1.309 |
C7 | 0.000 | -0.675 | -1.309 |
H8 | 0.000 | 1.367 | -2.163 |
H9 | 0.000 | -1.367 | -2.163 |
O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.4446 | 1.4446 | 2.3575 | 2.3575 | 2.4223 | 2.4223 | 3.4616 | 3.4616 | C2 | 1.4446 | 2.3213 | 1.2543 | 3.5164 | 1.5445 | 2.3494 | 2.3292 | 3.4309 | C3 | 1.4446 | 2.3213 | 3.5164 | 1.2543 | 2.3494 | 1.5445 | 3.4309 | 2.3292 | O4 | 2.3575 | 1.2543 | 3.5164 | 4.6492 | 2.5417 | 3.5689 | 2.9475 | 4.6258 | O5 | 2.3575 | 3.5164 | 1.2543 | 4.6492 | 3.5689 | 2.5417 | 4.6258 | 2.9475 | C6 | 2.4223 | 1.5445 | 2.3494 | 2.5417 | 3.5689 | 1.3501 | 1.0990 | 2.2133 | C7 | 2.4223 | 2.3494 | 1.5445 | 3.5689 | 2.5417 | 1.3501 | 2.2133 | 1.0990 | H8 | 3.4616 | 2.3292 | 3.4309 | 2.9475 | 4.6258 | 1.0990 | 2.2133 | 2.7338 | H9 | 3.4616 | 3.4309 | 2.3292 | 4.6258 | 2.9475 | 2.2133 | 1.0990 | 2.7338 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | O4 | 121.576 | O1 | C2 | C6 | 108.218 | |
O1 | C3 | O5 | 121.576 | O1 | C3 | C7 | 108.218 | |
C2 | O1 | C3 | 106.914 | C2 | C6 | C7 | 108.324 | |
C2 | C6 | H8 | 122.659 | C3 | C7 | C6 | 108.324 | |
C3 | C7 | H9 | 122.659 | O4 | C2 | C6 | 130.206 | |
O5 | C3 | C7 | 130.206 | C6 | C7 | H9 | 129.017 | |
C7 | C6 | H8 | 129.017 |