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 | -49.350170 |
Energy at 298.15K | |
HF Energy | -48.829843 |
Nuclear repulsion energy | 130.392818 |
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 | 3146 | 3040 | 64.21 | |||
2 | A1 | 3045 | 2942 | 0.05 | |||
3 | A1 | 3034 | 2932 | 59.81 | |||
4 | A1 | 1595 | 1542 | 27.64 | |||
5 | A1 | 1527 | 1476 | 10.29 | |||
6 | A1 | 1498 | 1448 | 20.53 | |||
7 | A1 | 1454 | 1405 | 10.00 | |||
8 | A1 | 1383 | 1336 | 5.10 | |||
9 | A1 | 1123 | 1086 | 2.24 | |||
10 | A1 | 1029 | 994 | 4.58 | |||
11 | A1 | 778 | 752 | 1.41 | |||
12 | A1 | 401 | 388 | 0.20 | |||
13 | A1 | 191 | 184 | 0.67 | |||
14 | A2 | 3157 | 3051 | 0.00 | |||
15 | A2 | 3086 | 2982 | 0.00 | |||
16 | A2 | 1521 | 1470 | 0.00 | |||
17 | A2 | 1282 | 1239 | 0.00 | |||
18 | A2 | 1042 | 1007 | 0.00 | |||
19 | A2 | 758 | 732 | 0.00 | |||
20 | A2 | 205 | 198 | 0.00 | |||
21 | A2 | 34i | 33i | 0.00 | |||
22 | B1 | 3158 | 3051 | 112.83 | |||
23 | B1 | 3096 | 2991 | 43.04 | |||
24 | B1 | 1521 | 1470 | 13.82 | |||
25 | B1 | 1312 | 1268 | 2.10 | |||
26 | B1 | 1174 | 1135 | 0.86 | |||
27 | B1 | 835 | 807 | 13.18 | |||
28 | B1 | 455 | 440 | 0.02 | |||
29 | B1 | 199 | 192 | 0.33 | |||
30 | B1 | 61 | 59 | 0.36 | |||
31 | B2 | 3145 | 3039 | 30.11 | |||
32 | B2 | 3044 | 2941 | 68.53 | |||
33 | B2 | 3027 | 2925 | 15.82 | |||
34 | B2 | 1527 | 1476 | 7.85 | |||
35 | B2 | 1492 | 1442 | 1.50 | |||
36 | B2 | 1456 | 1407 | 4.82 | |||
37 | B2 | 1407 | 1360 | 24.23 | |||
38 | B2 | 1161 | 1122 | 52.86 | |||
39 | B2 | 1054 | 1019 | 0.54 | |||
40 | B2 | 964 | 931 | 15.38 | |||
41 | B2 | 612 | 592 | 5.02 | |||
42 | B2 | 304 | 294 | 10.70 |
A | B | C |
---|---|---|
0.27823 | 0.06203 | 0.05277 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.345 |
C2 | 0.000 | 0.000 | 0.061 |
C3 | 0.000 | 1.327 | -0.753 |
C4 | 0.000 | -1.327 | -0.753 |
C5 | 0.000 | 2.609 | 0.147 |
C6 | 0.000 | -2.609 | 0.147 |
H7 | 0.892 | 1.313 | -1.421 |
H8 | -0.892 | 1.313 | -1.421 |
H9 | -0.892 | -1.313 | -1.421 |
H10 | 0.892 | -1.313 | -1.421 |
H11 | 0.000 | 3.519 | -0.491 |
H12 | -0.895 | 2.628 | 0.801 |
H13 | 0.895 | 2.628 | 0.801 |
H14 | 0.000 | -3.519 | -0.491 |
H15 | 0.895 | -2.628 | 0.801 |
H16 | -0.895 | -2.628 | 0.801 |
O1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O1 | 1.2846 | 2.4831 | 2.4831 | 2.8710 | 2.8710 | 3.1900 | 3.1900 | 3.1900 | 3.1900 | 3.9690 | 2.8290 | 2.8290 | 3.9690 | 2.8290 | 2.8290 | C2 | 1.2846 | 1.5567 | 1.5567 | 2.6101 | 2.6101 | 2.1719 | 2.1719 | 2.1719 | 2.1719 | 3.5617 | 2.8732 | 2.8732 | 3.5617 | 2.8732 | 2.8732 | C3 | 2.4831 | 1.5567 | 2.6536 | 1.5664 | 4.0371 | 1.1145 | 1.1145 | 2.8655 | 2.8655 | 2.2077 | 2.2162 | 2.2162 | 4.8527 | 4.3426 | 4.3426 | C4 | 2.4831 | 1.5567 | 2.6536 | 4.0371 | 1.5664 | 2.8655 | 2.8655 | 1.1145 | 1.1145 | 4.8527 | 4.3426 | 4.3426 | 2.2077 | 2.2162 | 2.2162 | C5 | 2.8710 | 2.6101 | 1.5664 | 4.0371 | 5.2174 | 2.2211 | 2.2211 | 4.3169 | 4.3169 | 1.1110 | 1.1090 | 1.1090 | 6.1606 | 5.3528 | 5.3528 | C6 | 2.8710 | 2.6101 | 4.0371 | 1.5664 | 5.2174 | 4.3169 | 4.3169 | 2.2211 | 2.2211 | 6.1606 | 5.3528 | 5.3528 | 1.1110 | 1.1090 | 1.1090 | H7 | 3.1900 | 2.1719 | 1.1145 | 2.8655 | 2.2211 | 4.3169 | 1.7840 | 3.1749 | 2.6263 | 2.5548 | 3.1405 | 2.5826 | 5.0010 | 4.5247 | 4.8648 | H8 | 3.1900 | 2.1719 | 1.1145 | 2.8655 | 2.2211 | 4.3169 | 1.7840 | 2.6263 | 3.1749 | 2.5548 | 2.5826 | 3.1405 | 5.0010 | 4.8648 | 4.5247 | H9 | 3.1900 | 2.1719 | 2.8655 | 1.1145 | 4.3169 | 2.2211 | 3.1749 | 2.6263 | 1.7840 | 5.0010 | 4.5247 | 4.8648 | 2.5548 | 3.1405 | 2.5826 | H10 | 3.1900 | 2.1719 | 2.8655 | 1.1145 | 4.3169 | 2.2211 | 2.6263 | 3.1749 | 1.7840 | 5.0010 | 4.8648 | 4.5247 | 2.5548 | 2.5826 | 3.1405 | H11 | 3.9690 | 3.5617 | 2.2077 | 4.8527 | 1.1110 | 6.1606 | 2.5548 | 2.5548 | 5.0010 | 5.0010 | 1.8065 | 1.8065 | 7.0376 | 6.3445 | 6.3445 | H12 | 2.8290 | 2.8732 | 2.2162 | 4.3426 | 1.1090 | 5.3528 | 3.1405 | 2.5826 | 4.5247 | 4.8648 | 1.8065 | 1.7899 | 6.3445 | 5.5523 | 5.2559 | H13 | 2.8290 | 2.8732 | 2.2162 | 4.3426 | 1.1090 | 5.3528 | 2.5826 | 3.1405 | 4.8648 | 4.5247 | 1.8065 | 1.7899 | 6.3445 | 5.2559 | 5.5523 | H14 | 3.9690 | 3.5617 | 4.8527 | 2.2077 | 6.1606 | 1.1110 | 5.0010 | 5.0010 | 2.5548 | 2.5548 | 7.0376 | 6.3445 | 6.3445 | 1.8065 | 1.8065 | H15 | 2.8290 | 2.8732 | 4.3426 | 2.2162 | 5.3528 | 1.1090 | 4.5247 | 4.8648 | 3.1405 | 2.5826 | 6.3445 | 5.5523 | 5.2559 | 1.8065 | 1.7899 | H16 | 2.8290 | 2.8732 | 4.3426 | 2.2162 | 5.3528 | 1.1090 | 4.8648 | 4.5247 | 2.5826 | 3.1405 | 6.3445 | 5.2559 | 5.5523 | 1.8065 | 1.7899 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 121.539 | O1 | C2 | C4 | 121.539 | |
C2 | C3 | C5 | 113.388 | C2 | C3 | H7 | 107.644 | |
C2 | C3 | H8 | 107.644 | C2 | C4 | C6 | 113.388 | |
C2 | C4 | H9 | 107.644 | C2 | C4 | H10 | 107.644 | |
C3 | C2 | C4 | 116.923 | C3 | C5 | H11 | 109.929 | |
C3 | C5 | H12 | 110.697 | C3 | C5 | H13 | 110.697 | |
C4 | C6 | H14 | 109.929 | C4 | C6 | H15 | 110.697 | |
C4 | C6 | H16 | 110.697 | C5 | C3 | H7 | 110.760 | |
C5 | C3 | H8 | 110.760 | C6 | C4 | H9 | 110.760 | |
C6 | C4 | H10 | 110.760 | H7 | C3 | H8 | 106.326 | |
H9 | C4 | H10 | 106.326 | H11 | C5 | H12 | 108.928 | |
H11 | C5 | H13 | 108.928 | H12 | C5 | H13 | 107.601 | |
H14 | C6 | H15 | 108.928 | H14 | C6 | H16 | 108.928 | |
H15 | C6 | H16 | 107.601 |
Electronic state