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 | C2 | 1A' |
hartrees | |
---|---|
Energy at 0K | -232.506642 |
Energy at 298.15K | |
HF Energy | -233.424621 |
Nuclear repulsion energy | 187.955210 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3043 | 3043 | 26.21 | |||
2 | A' | 3036 | 3036 | 28.64 | |||
3 | A' | 2964 | 2964 | 37.13 | |||
4 | A' | 2959 | 2959 | 15.75 | |||
5 | A' | 2891 | 2891 | 84.13 | |||
6 | A' | 2856 | 2856 | 48.34 | |||
7 | A' | 1470 | 1470 | 5.73 | |||
8 | A' | 1456 | 1456 | 6.03 | |||
9 | A' | 1449 | 1449 | 4.45 | |||
10 | A' | 1440 | 1440 | 3.52 | |||
11 | A' | 1422 | 1422 | 0.09 | |||
12 | A' | 1368 | 1368 | 12.98 | |||
13 | A' | 1358 | 1358 | 1.97 | |||
14 | A' | 1283 | 1283 | 2.28 | |||
15 | A' | 1185 | 1185 | 19.78 | |||
16 | A' | 1123 | 1123 | 145.96 | |||
17 | A' | 1092 | 1092 | 21.68 | |||
18 | A' | 1033 | 1033 | 2.71 | |||
19 | A' | 954 | 954 | 23.32 | |||
20 | A' | 884 | 884 | 6.77 | |||
21 | A' | 426 | 426 | 0.61 | |||
22 | A' | 396 | 396 | 2.96 | |||
23 | A' | 188 | 188 | 1.24 | |||
24 | A" | 3027 | 3027 | 50.13 | |||
25 | A" | 2997 | 2997 | 5.18 | |||
26 | A" | 2931 | 2931 | 57.24 | |||
27 | A" | 2878 | 2878 | 62.68 | |||
28 | A" | 1451 | 1451 | 7.96 | |||
29 | A" | 1433 | 1433 | 7.75 | |||
30 | A" | 1268 | 1268 | 0.21 | |||
31 | A" | 1222 | 1222 | 1.60 | |||
32 | A" | 1153 | 1153 | 4.65 | |||
33 | A" | 1128 | 1128 | 0.13 | |||
34 | A" | 871 | 871 | 1.34 | |||
35 | A" | 739 | 739 | 1.89 | |||
36 | A" | 236 | 236 | 0.49 | |||
37 | A" | 229 | 229 | 2.41 | |||
38 | A" | 110 | 110 | 3.02 | |||
39 | A" | 101 | 101 | 0.01 |
A | B | C |
---|---|---|
0.66006 | 0.07029 | 0.06674 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.329 | 0.648 | 0.000 |
O2 | -1.278 | -0.297 | 0.000 |
C3 | 0.000 | 0.323 | 0.000 |
C4 | 1.081 | -0.746 | 0.000 |
C5 | 2.487 | -0.145 | 0.000 |
H6 | -3.274 | 0.090 | 0.000 |
H7 | -2.295 | 1.296 | 0.897 |
H8 | -2.295 | 1.296 | -0.897 |
H9 | 0.104 | 0.976 | 0.892 |
H10 | 0.104 | 0.976 | -0.892 |
H11 | 0.940 | -1.389 | -0.883 |
H12 | 0.940 | -1.389 | 0.883 |
H13 | 2.656 | 0.483 | 0.887 |
H14 | 2.656 | 0.483 | -0.887 |
H15 | 3.254 | -0.930 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4139 | 2.3518 | 3.6843 | 4.8809 | 1.0970 | 1.1070 | 1.1070 | 2.6118 | 2.6118 | 3.9518 | 3.9518 | 5.0662 | 5.0662 | 5.8024 | O2 | 1.4139 | 1.4201 | 2.4011 | 3.7677 | 2.0331 | 2.0922 | 2.0922 | 2.0797 | 2.0797 | 2.6247 | 2.6247 | 4.1073 | 4.1073 | 4.5762 | C3 | 2.3518 | 1.4201 | 1.5204 | 2.5304 | 3.2819 | 2.6491 | 2.6491 | 1.1107 | 1.1107 | 2.1431 | 2.1431 | 2.8049 | 2.8049 | 3.4873 | C4 | 3.6843 | 2.4011 | 1.5204 | 1.5292 | 4.4342 | 4.0462 | 4.0462 | 2.1723 | 2.1723 | 1.1010 | 1.1010 | 2.1862 | 2.1862 | 2.1812 | C5 | 4.8809 | 3.7677 | 2.5304 | 1.5292 | 5.7653 | 5.0739 | 5.0739 | 2.7808 | 2.7808 | 2.1727 | 2.1727 | 1.1001 | 1.1001 | 1.0982 | H6 | 1.0970 | 2.0331 | 3.2819 | 4.4342 | 5.7653 | 1.7937 | 1.7937 | 3.6037 | 3.6037 | 4.5520 | 4.5520 | 6.0085 | 6.0085 | 6.6073 | H7 | 1.1070 | 2.0922 | 2.6491 | 4.0462 | 5.0739 | 1.7937 | 1.7936 | 2.4195 | 3.0090 | 4.5651 | 4.2041 | 5.0170 | 5.3248 | 6.0460 | H8 | 1.1070 | 2.0922 | 2.6491 | 4.0462 | 5.0739 | 1.7937 | 1.7936 | 3.0090 | 2.4195 | 4.2041 | 4.5651 | 5.3248 | 5.0170 | 6.0460 | H9 | 2.6118 | 2.0797 | 1.1107 | 2.1723 | 2.7808 | 3.6037 | 2.4195 | 3.0090 | 1.7842 | 3.0732 | 2.5090 | 2.5997 | 3.1504 | 3.7893 | H10 | 2.6118 | 2.0797 | 1.1107 | 2.1723 | 2.7808 | 3.6037 | 3.0090 | 2.4195 | 1.7842 | 2.5090 | 3.0732 | 3.1504 | 2.5997 | 3.7893 | H11 | 3.9518 | 2.6247 | 2.1431 | 1.1010 | 2.1727 | 4.5520 | 4.5651 | 4.2041 | 3.0732 | 2.5090 | 1.7651 | 3.0957 | 2.5398 | 2.5194 | H12 | 3.9518 | 2.6247 | 2.1431 | 1.1010 | 2.1727 | 4.5520 | 4.2041 | 4.5651 | 2.5090 | 3.0732 | 1.7651 | 2.5398 | 3.0957 | 2.5194 | H13 | 5.0662 | 4.1073 | 2.8049 | 2.1862 | 1.1001 | 6.0085 | 5.0170 | 5.3248 | 2.5997 | 3.1504 | 3.0957 | 2.5398 | 1.7748 | 1.7728 | H14 | 5.0662 | 4.1073 | 2.8049 | 2.1862 | 1.1001 | 6.0085 | 5.3248 | 5.0170 | 3.1504 | 2.5997 | 2.5398 | 3.0957 | 1.7748 | 1.7728 | H15 | 5.8024 | 4.5762 | 3.4873 | 2.1812 | 1.0982 | 6.6073 | 6.0460 | 6.0460 | 3.7893 | 3.7893 | 2.5194 | 2.5194 | 1.7728 | 1.7728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 112.165 | O2 | C1 | H6 | 107.461 | |
O2 | C1 | H7 | 111.607 | O2 | C1 | H8 | 111.607 | |
O2 | C3 | C4 | 109.439 | O2 | C3 | H9 | 109.918 | |
O2 | C3 | H10 | 109.918 | C3 | C4 | C5 | 112.150 | |
C3 | C4 | H11 | 108.629 | C3 | C4 | H12 | 108.629 | |
C4 | C3 | H9 | 110.335 | C4 | C3 | H10 | 110.335 | |
C4 | C5 | H13 | 111.460 | C4 | C5 | H14 | 111.460 | |
C4 | C5 | H15 | 111.178 | C5 | C4 | H11 | 110.340 | |
C5 | C4 | H12 | 110.340 | H6 | C1 | H7 | 108.945 | |
H6 | C1 | H8 | 108.945 | H7 | C1 | H8 | 108.218 | |
H9 | C3 | H10 | 106.866 | H11 | C4 | H12 | 106.573 | |
H13 | C5 | H14 | 107.542 | H13 | C5 | H15 | 107.496 | |
H14 | C5 | H15 | 107.496 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.016 | |||
2 | O | -0.586 | |||
3 | C | -0.011 | |||
4 | C | -0.073 | |||
5 | C | -0.431 | |||
6 | H | 0.107 | |||
7 | H | 0.097 | |||
8 | H | 0.097 | |||
9 | H | 0.112 | |||
10 | H | 0.112 | |||
11 | H | 0.110 | |||
12 | H | 0.110 | |||
13 | H | 0.128 | |||
14 | H | 0.128 | |||
15 | H | 0.116 |
x | y | z | Total | |
---|---|---|---|---|
0.304 | 0.982 | 0.000 | 1.028 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.847 | -0.504 | 0.000 |
y | -0.504 | 8.381 | 0.000 |
z | 0.000 | 0.000 | 7.825 |
<r2> | 182.382 |
---|---|
(<r2>)1/2 | 13.505 |