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 | -341.089256 |
Energy at 298.15K | |
HF Energy | -340.686172 |
Nuclear repulsion energy | 229.660957 |
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 | 3345 | 3197 | 0.26 | |||
2 | A1 | 1915 | 1830 | 629.40 | |||
3 | A1 | 1672 | 1598 | 3.26 | |||
4 | A1 | 1197 | 1144 | 131.22 | |||
5 | A1 | 1126 | 1076 | 36.68 | |||
6 | A1 | 896 | 857 | 35.93 | |||
7 | A1 | 744 | 711 | 3.04 | |||
8 | A2 | 840 | 803 | 0.00 | |||
9 | A2 | 585 | 559 | 0.00 | |||
10 | B1 | 787 | 752 | 0.78 | |||
11 | B1 | 727 | 695 | 84.58 | |||
12 | B1 | 244 | 233 | 0.74 | |||
13 | B2 | 3319 | 3172 | 9.33 | |||
14 | B2 | 1376 | 1315 | 23.92 | |||
15 | B2 | 1104 | 1056 | 99.36 | |||
16 | B2 | 1033 | 987 | 34.35 | |||
17 | B2 | 900 | 860 | 0.06 | |||
18 | B2 | 527 | 504 | 0.02 |
A | B | C |
---|---|---|
0.31393 | 0.13976 | 0.09671 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.785 |
O2 | 0.000 | 0.000 | 1.972 |
O3 | 0.000 | 1.107 | -0.021 |
O4 | 0.000 | -1.107 | -0.021 |
C5 | 0.000 | 0.663 | -1.328 |
C6 | 0.000 | -0.663 | -1.328 |
H7 | 0.000 | 1.400 | -2.104 |
H8 | 0.000 | -1.400 | -2.104 |
C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1868 | 1.3696 | 1.3696 | 2.2142 | 2.2142 | 3.2100 | 3.2100 | O2 | 1.1868 | 2.2800 | 2.2800 | 3.3653 | 3.3653 | 4.3092 | 4.3092 | O3 | 1.3696 | 2.2800 | 2.2140 | 1.3796 | 2.1998 | 2.1028 | 3.2587 | O4 | 1.3696 | 2.2800 | 2.2140 | 2.1998 | 1.3796 | 3.2587 | 2.1028 | C5 | 2.2142 | 3.3653 | 1.3796 | 2.1998 | 1.3260 | 1.0700 | 2.2037 | C6 | 2.2142 | 3.3653 | 2.1998 | 1.3796 | 1.3260 | 2.2037 | 1.0700 | H7 | 3.2100 | 4.3092 | 2.1028 | 3.2587 | 1.0700 | 2.2037 | 2.7991 | H8 | 3.2100 | 4.3092 | 3.2587 | 2.1028 | 2.2037 | 1.0700 | 2.7991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | C5 | 107.299 | C1 | O4 | C6 | 107.299 | |
O2 | C1 | O3 | 126.073 | O2 | C1 | O4 | 126.073 | |
O3 | C1 | O4 | 107.853 | O3 | C5 | C6 | 108.775 | |
O3 | C5 | H7 | 117.727 | O4 | C6 | C5 | 108.775 | |
O4 | C6 | H8 | 117.727 | C5 | C6 | H8 | 133.499 | |
C6 | C5 | H7 | 133.499 |