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 | -34.665957 |
Energy at 298.15K | -34.670034 |
HF Energy | -34.311448 |
Nuclear repulsion energy | 55.974837 |
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 | 3134 | 3028 | 0.38 | |||
2 | A1 | 1746 | 1687 | 153.09 | |||
3 | A1 | 1467 | 1418 | 2.32 | |||
4 | A1 | 1089 | 1053 | 35.11 | |||
5 | A1 | 998 | 965 | 0.00 | |||
6 | A1 | 670 | 647 | 5.14 | |||
7 | A2 | 3242 | 3133 | 0.00 | |||
8 | A2 | 1168 | 1129 | 0.00 | |||
9 | A2 | 735 | 710 | 0.00 | |||
10 | B1 | 3256 | 3146 | 25.55 | |||
11 | B1 | 1123 | 1086 | 0.22 | |||
12 | B1 | 730 | 705 | 3.96 | |||
13 | B1 | 291 | 281 | 3.76 | |||
14 | B2 | 3130 | 3024 | 10.62 | |||
15 | B2 | 1455 | 1406 | 6.56 | |||
16 | B2 | 1109 | 1072 | 1.48 | |||
17 | B2 | 980 | 947 | 141.32 | |||
18 | B2 | 473 | 457 | 1.89 |
A | B | C |
---|---|---|
0.63163 | 0.22870 | 0.18047 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.389 |
O2 | 0.000 | 0.000 | 1.653 |
C3 | 0.000 | 0.820 | -0.895 |
C4 | 0.000 | -0.820 | -0.895 |
H5 | 0.931 | 1.321 | -1.206 |
H6 | -0.931 | 1.321 | -1.206 |
H7 | -0.931 | -1.321 | -1.206 |
H8 | 0.931 | -1.321 | -1.206 |
C1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2646 | 1.5236 | 1.5236 | 2.2704 | 2.2704 | 2.2704 | 2.2704 | O2 | 1.2646 | 2.6772 | 2.6772 | 3.2843 | 3.2843 | 3.2843 | 3.2843 | C3 | 1.5236 | 2.6772 | 1.6410 | 1.1019 | 1.1019 | 2.3559 | 2.3559 | C4 | 1.5236 | 2.6772 | 1.6410 | 2.3559 | 2.3559 | 1.1019 | 1.1019 | H5 | 2.2704 | 3.2843 | 1.1019 | 2.3559 | 1.8622 | 3.2327 | 2.6424 | H6 | 2.2704 | 3.2843 | 1.1019 | 2.3559 | 1.8622 | 2.6424 | 3.2327 | H7 | 2.2704 | 3.2843 | 2.3559 | 1.1019 | 3.2327 | 2.6424 | 1.8622 | H8 | 2.2704 | 3.2843 | 2.3559 | 1.1019 | 2.6424 | 3.2327 | 1.8622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 57.416 | C1 | C3 | H5 | 118.837 | |
C1 | C3 | H6 | 118.837 | C1 | C4 | C3 | 57.416 | |
C1 | C4 | H7 | 118.837 | C1 | C4 | H8 | 118.837 | |
O2 | C1 | C3 | 147.416 | O2 | C1 | C4 | 147.416 | |
C3 | C1 | C4 | 65.168 | C3 | C4 | H7 | 117.027 | |
C3 | C4 | H8 | 117.027 | C4 | C3 | H5 | 117.027 | |
C4 | C3 | H6 | 117.027 | H5 | C3 | H6 | 115.341 | |
H7 | C4 | H8 | 115.341 |
Electronic state