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 | -340.425817 |
Energy at 298.15K | |
HF Energy | -339.379424 |
Nuclear repulsion energy | 226.991385 |
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 | 3332 | 3237 | ||||
2 | A1 | 1876 | 1822 | ||||
3 | A1 | 1655 | 1607 | ||||
4 | A1 | 1171 | 1137 | ||||
5 | A1 | 1098 | 1066 | ||||
6 | A1 | 873 | 848 | ||||
7 | A1 | 729 | 708 | ||||
8 | A2 | 760 | 738 | ||||
9 | A2 | 551 | 536 | ||||
10 | B1 | 768 | 746 | ||||
11 | B1 | 694 | 674 | ||||
12 | B1 | 233 | 227 | ||||
13 | B2 | 3306 | 3211 | ||||
14 | B2 | 1346 | 1308 | ||||
15 | B2 | 1080 | 1049 | ||||
16 | B2 | 1041 | 1011 | ||||
17 | B2 | 884 | 858 | ||||
18 | B2 | 515 | 500 |
A | B | C |
---|---|---|
0.30524 | 0.13705 | 0.09458 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.789 |
O2 | 0.000 | 0.000 | 1.990 |
O3 | 0.000 | 1.121 | -0.018 |
O4 | 0.000 | -1.121 | -0.018 |
C5 | 0.000 | 0.674 | -1.342 |
C6 | 0.000 | -0.674 | -1.342 |
H7 | 0.000 | 1.424 | -2.128 |
H8 | 0.000 | -1.424 | -2.128 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2006 | 1.3820 | 1.3820 | 2.2360 | 2.2360 | 3.2463 | 3.2463 | O2 | 1.2006 | 2.3001 | 2.3001 | 3.4000 | 3.4000 | 4.3571 | 4.3571 | O3 | 1.3820 | 2.3001 | 2.2427 | 1.3976 | 2.2311 | 2.1312 | 3.3060 | O4 | 1.3820 | 2.3001 | 2.2427 | 2.2311 | 1.3976 | 3.3060 | 2.1312 | C5 | 2.2360 | 3.4000 | 1.3976 | 2.2311 | 1.3486 | 1.0858 | 2.2406 | C6 | 2.2360 | 3.4000 | 2.2311 | 1.3976 | 1.3486 | 2.2406 | 1.0858 | H7 | 3.2463 | 4.3571 | 2.1312 | 3.3060 | 1.0858 | 2.2406 | 2.8482 | H8 | 3.2463 | 4.3571 | 3.3060 | 2.1312 | 2.2406 | 1.0858 | 2.8482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.110 | C1 | O4 | C6 | 107.110 | |
O2 | C1 | O3 | 125.765 | O2 | C1 | O4 | 125.765 | |
O3 | C1 | O4 | 108.471 | O3 | C5 | C6 | 108.655 | |
O3 | C5 | H7 | 117.673 | O4 | C6 | C5 | 108.655 | |
O4 | C6 | H8 | 117.673 | C5 | C6 | H8 | 133.672 | |
C6 | C5 | H7 | 133.672 |