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 | -271.008665 |
Energy at 298.15K | |
HF Energy | -270.053780 |
Nuclear repulsion energy | 238.406668 |
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 | 3191 | 3001 | 26.90 | |||
2 | A1 | 3105 | 2919 | 1.30 | |||
3 | A1 | 3087 | 2903 | 29.78 | |||
4 | A1 | 1884 | 1772 | 104.10 | |||
5 | A1 | 1504 | 1414 | 5.97 | |||
6 | A1 | 1472 | 1384 | 9.87 | |||
7 | A1 | 1430 | 1345 | 9.33 | |||
8 | A1 | 1373 | 1291 | 2.57 | |||
9 | A1 | 1137 | 1069 | 0.95 | |||
10 | A1 | 1043 | 981 | 2.18 | |||
11 | A1 | 806 | 758 | 1.14 | |||
12 | A1 | 415 | 390 | 0.44 | |||
13 | A1 | 197 | 186 | 0.44 | |||
14 | A2 | 3197 | 3006 | 0.00 | |||
15 | A2 | 3119 | 2933 | 0.00 | |||
16 | A2 | 1499 | 1409 | 0.00 | |||
17 | A2 | 1273 | 1197 | 0.00 | |||
18 | A2 | 1009 | 949 | 0.00 | |||
19 | A2 | 721 | 678 | 0.00 | |||
20 | A2 | 233 | 219 | 0.00 | |||
21 | A2 | 29 | 27 | 0.00 | |||
22 | B1 | 3197 | 3006 | 40.24 | |||
23 | B1 | 3128 | 2941 | 21.24 | |||
24 | B1 | 1499 | 1409 | 11.55 | |||
25 | B1 | 1316 | 1237 | 0.95 | |||
26 | B1 | 1152 | 1083 | 0.19 | |||
27 | B1 | 826 | 776 | 7.36 | |||
28 | B1 | 476 | 448 | 0.00 | |||
29 | B1 | 212 | 199 | 0.23 | |||
30 | B1 | 70 | 65 | 0.18 | |||
31 | B2 | 3191 | 3001 | 15.29 | |||
32 | B2 | 3104 | 2919 | 37.71 | |||
33 | B2 | 3079 | 2896 | 11.77 | |||
34 | B2 | 1506 | 1416 | 13.56 | |||
35 | B2 | 1459 | 1372 | 1.00 | |||
36 | B2 | 1438 | 1352 | 16.82 | |||
37 | B2 | 1417 | 1332 | 16.20 | |||
38 | B2 | 1165 | 1096 | 55.78 | |||
39 | B2 | 1036 | 974 | 14.40 | |||
40 | B2 | 994 | 935 | 10.93 | |||
41 | B2 | 639 | 601 | 7.65 | |||
42 | B2 | 317 | 298 | 12.46 |
A | B | C |
---|---|---|
0.29683 | 0.06494 | 0.05549 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.276 |
C2 | 0.000 | 0.000 | 0.065 |
C3 | 0.000 | 1.297 | -0.739 |
C4 | 0.000 | -1.297 | -0.739 |
C5 | 0.000 | 2.547 | 0.141 |
C6 | 0.000 | -2.547 | 0.141 |
H7 | 0.879 | 1.279 | -1.409 |
H8 | -0.879 | 1.279 | -1.409 |
H9 | -0.879 | -1.279 | -1.409 |
H10 | 0.879 | -1.279 | -1.409 |
H11 | 0.000 | 3.459 | -0.477 |
H12 | -0.887 | 2.564 | 0.793 |
H13 | 0.887 | 2.564 | 0.793 |
H14 | 0.000 | -3.459 | -0.477 |
H15 | 0.887 | -2.564 | 0.793 |
H16 | -0.887 | -2.564 | 0.793 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2110 | 2.3957 | 2.3957 | 2.7887 | 2.7887 | 3.1010 | 3.1010 | 3.1010 | 3.1010 | 3.8776 | 2.7560 | 2.7560 | 3.8776 | 2.7560 | 2.7560 | C2 | 1.2110 | 1.5255 | 1.5255 | 2.5483 | 2.5483 | 2.1402 | 2.1402 | 2.1402 | 2.1402 | 3.5009 | 2.8093 | 2.8093 | 3.5009 | 2.8093 | 2.8093 | C3 | 2.3957 | 1.5255 | 2.5938 | 1.5284 | 3.9434 | 1.1057 | 1.1057 | 2.8034 | 2.8034 | 2.1775 | 2.1765 | 2.1765 | 4.7628 | 4.2474 | 4.2474 | C4 | 2.3957 | 1.5255 | 2.5938 | 3.9434 | 1.5284 | 2.8034 | 2.8034 | 1.1057 | 1.1057 | 4.7628 | 4.2474 | 4.2474 | 2.1775 | 2.1765 | 2.1765 | C5 | 2.7887 | 2.5483 | 1.5284 | 3.9434 | 5.0944 | 2.1866 | 2.1866 | 4.2208 | 4.2208 | 1.1012 | 1.1007 | 1.1007 | 6.0376 | 5.2288 | 5.2288 | C6 | 2.7887 | 2.5483 | 3.9434 | 1.5284 | 5.0944 | 4.2208 | 4.2208 | 2.1866 | 2.1866 | 6.0376 | 5.2288 | 5.2288 | 1.1012 | 1.1007 | 1.1007 | H7 | 3.1010 | 2.1402 | 1.1057 | 2.8034 | 2.1866 | 4.2208 | 1.7584 | 3.1045 | 2.5585 | 2.5280 | 3.1010 | 2.5491 | 4.9080 | 4.4295 | 4.7684 | H8 | 3.1010 | 2.1402 | 1.1057 | 2.8034 | 2.1866 | 4.2208 | 1.7584 | 2.5585 | 3.1045 | 2.5280 | 2.5491 | 3.1010 | 4.9080 | 4.7684 | 4.4295 | H9 | 3.1010 | 2.1402 | 2.8034 | 1.1057 | 4.2208 | 2.1866 | 3.1045 | 2.5585 | 1.7584 | 4.9080 | 4.4295 | 4.7684 | 2.5280 | 3.1010 | 2.5491 | H10 | 3.1010 | 2.1402 | 2.8034 | 1.1057 | 4.2208 | 2.1866 | 2.5585 | 3.1045 | 1.7584 | 4.9080 | 4.7684 | 4.4295 | 2.5280 | 2.5491 | 3.1010 | H11 | 3.8776 | 3.5009 | 2.1775 | 4.7628 | 1.1012 | 6.0376 | 2.5280 | 2.5280 | 4.9080 | 4.9080 | 1.7885 | 1.7885 | 6.9174 | 6.2191 | 6.2191 | H12 | 2.7560 | 2.8093 | 2.1765 | 4.2474 | 1.1007 | 5.2288 | 3.1010 | 2.5491 | 4.4295 | 4.7684 | 1.7885 | 1.7732 | 6.2191 | 5.4267 | 5.1288 | H13 | 2.7560 | 2.8093 | 2.1765 | 4.2474 | 1.1007 | 5.2288 | 2.5491 | 3.1010 | 4.7684 | 4.4295 | 1.7885 | 1.7732 | 6.2191 | 5.1288 | 5.4267 | H14 | 3.8776 | 3.5009 | 4.7628 | 2.1775 | 6.0376 | 1.1012 | 4.9080 | 4.9080 | 2.5280 | 2.5280 | 6.9174 | 6.2191 | 6.2191 | 1.7885 | 1.7885 | H15 | 2.7560 | 2.8093 | 4.2474 | 2.1765 | 5.2288 | 1.1007 | 4.4295 | 4.7684 | 3.1010 | 2.5491 | 6.2191 | 5.4267 | 5.1288 | 1.7885 | 1.7732 | H16 | 2.7560 | 2.8093 | 4.2474 | 2.1765 | 5.2288 | 1.1007 | 4.7684 | 4.4295 | 2.5491 | 3.1010 | 6.2191 | 5.1288 | 5.4267 | 1.7885 | 1.7732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.772 | O1 | C2 | C4 | 121.772 | |
C2 | C3 | C5 | 113.117 | C2 | C3 | H7 | 107.794 | |
C2 | C3 | H8 | 107.794 | C2 | C4 | C6 | 113.117 | |
C2 | C4 | H9 | 107.794 | C2 | C4 | H10 | 107.794 | |
C3 | C2 | C4 | 116.456 | C3 | C5 | H11 | 110.755 | |
C3 | C5 | H12 | 110.704 | C3 | C5 | H13 | 110.704 | |
C4 | C6 | H14 | 110.755 | C4 | C6 | H15 | 110.704 | |
C4 | C6 | H16 | 110.704 | C5 | C3 | H7 | 111.206 | |
C5 | C3 | H8 | 111.206 | C6 | C4 | H9 | 111.206 | |
C6 | C4 | H10 | 111.206 | H7 | C3 | H8 | 105.344 | |
H9 | C4 | H10 | 105.344 | H11 | C5 | H12 | 108.634 | |
H11 | C5 | H13 | 108.634 | H12 | C5 | H13 | 107.308 | |
H14 | C6 | H15 | 108.634 | H14 | C6 | H16 | 108.634 | |
H15 | C6 | H16 | 107.308 |