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 | -232.981435 |
Energy at 298.15K | |
HF Energy | -233.425191 |
Nuclear repulsion energy | 187.731456 |
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' | 3051 | 3017 | 27.41 | |||
2 | A' | 3045 | 3011 | 29.57 | |||
3 | A' | 2975 | 2941 | 32.46 | |||
4 | A' | 2966 | 2933 | 19.91 | |||
5 | A' | 2894 | 2862 | 84.14 | |||
6 | A' | 2862 | 2830 | 47.78 | |||
7 | A' | 1479 | 1462 | 3.97 | |||
8 | A' | 1460 | 1444 | 7.58 | |||
9 | A' | 1451 | 1435 | 5.33 | |||
10 | A' | 1443 | 1427 | 3.97 | |||
11 | A' | 1427 | 1411 | 0.01 | |||
12 | A' | 1378 | 1363 | 17.54 | |||
13 | A' | 1366 | 1351 | 1.42 | |||
14 | A' | 1292 | 1278 | 1.48 | |||
15 | A' | 1185 | 1172 | 17.69 | |||
16 | A' | 1117 | 1105 | 114.66 | |||
17 | A' | 1094 | 1082 | 49.60 | |||
18 | A' | 1035 | 1024 | 2.42 | |||
19 | A' | 949 | 938 | 23.60 | |||
20 | A' | 888 | 878 | 8.37 | |||
21 | A' | 427 | 422 | 0.54 | |||
22 | A' | 398 | 394 | 3.06 | |||
23 | A' | 189 | 186 | 1.37 | |||
24 | A" | 3036 | 3002 | 54.32 | |||
25 | A" | 3008 | 2975 | 3.38 | |||
26 | A" | 2936 | 2903 | 63.49 | |||
27 | A" | 2887 | 2854 | 68.98 | |||
28 | A" | 1454 | 1438 | 8.57 | |||
29 | A" | 1429 | 1413 | 7.49 | |||
30 | A" | 1274 | 1260 | 0.12 | |||
31 | A" | 1227 | 1213 | 1.61 | |||
32 | A" | 1156 | 1143 | 3.89 | |||
33 | A" | 1128 | 1115 | 0.12 | |||
34 | A" | 879 | 869 | 1.77 | |||
35 | A" | 749 | 740 | 1.90 | |||
36 | A" | 240 | 237 | 1.01 | |||
37 | A" | 235 | 233 | 2.33 | |||
38 | A" | 111 | 109 | 3.07 | |||
39 | A" | 103 | 102 | 0.30 |
A | B | C |
---|---|---|
0.65887 | 0.07014 | 0.06659 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.333 | 0.646 | 0.000 |
O2 | -1.278 | -0.301 | 0.000 |
C3 | 0.000 | 0.325 | 0.000 |
C4 | 1.083 | -0.743 | 0.000 |
C5 | 2.490 | -0.143 | 0.000 |
H6 | -3.276 | 0.084 | 0.000 |
H7 | -2.303 | 1.295 | 0.898 |
H8 | -2.303 | 1.295 | -0.898 |
H9 | 0.106 | 0.978 | 0.893 |
H10 | 0.106 | 0.978 | -0.893 |
H11 | 0.941 | -1.385 | -0.884 |
H12 | 0.941 | -1.385 | 0.884 |
H13 | 2.661 | 0.485 | 0.888 |
H14 | 2.661 | 0.485 | -0.888 |
H15 | 3.256 | -0.931 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4174 | 2.3548 | 3.6868 | 4.8868 | 1.0980 | 1.1083 | 1.1083 | 2.6181 | 2.6181 | 3.9529 | 3.9529 | 5.0744 | 5.0744 | 5.8073 | O2 | 1.4174 | 1.4236 | 2.4018 | 3.7716 | 2.0348 | 2.0983 | 2.0983 | 2.0859 | 2.0859 | 2.6234 | 2.6234 | 4.1138 | 4.1138 | 4.5782 | C3 | 2.3548 | 1.4236 | 1.5206 | 2.5335 | 3.2852 | 2.6549 | 2.6549 | 1.1117 | 1.1117 | 2.1429 | 2.1429 | 2.8096 | 2.8096 | 3.4902 | C4 | 3.6868 | 2.4018 | 1.5206 | 1.5299 | 4.4365 | 4.0518 | 4.0518 | 2.1714 | 2.1714 | 1.1017 | 1.1017 | 2.1880 | 2.1880 | 2.1819 | C5 | 4.8868 | 3.7716 | 2.5335 | 1.5299 | 5.7707 | 5.0834 | 5.0834 | 2.7821 | 2.7821 | 2.1731 | 2.1731 | 1.1012 | 1.1012 | 1.0993 | H6 | 1.0980 | 2.0348 | 3.2852 | 4.4365 | 5.7707 | 1.7944 | 1.7944 | 3.6104 | 3.6104 | 4.5528 | 4.5528 | 6.0164 | 6.0164 | 6.6110 | H7 | 1.1083 | 2.0983 | 2.6549 | 4.0518 | 5.0834 | 1.7944 | 1.7956 | 2.4289 | 3.0179 | 4.5694 | 4.2077 | 5.0289 | 5.3368 | 6.0549 | H8 | 1.1083 | 2.0983 | 2.6549 | 4.0518 | 5.0834 | 1.7944 | 1.7956 | 3.0179 | 2.4289 | 4.2077 | 4.5694 | 5.3368 | 5.0289 | 6.0549 | H9 | 2.6181 | 2.0859 | 1.1117 | 2.1714 | 2.7821 | 3.6104 | 2.4289 | 3.0179 | 1.7866 | 3.0729 | 2.5069 | 2.6023 | 3.1538 | 3.7909 | H10 | 2.6181 | 2.0859 | 1.1117 | 2.1714 | 2.7821 | 3.6104 | 3.0179 | 2.4289 | 1.7866 | 2.5069 | 3.0729 | 3.1538 | 2.6023 | 3.7909 | H11 | 3.9529 | 2.6234 | 2.1429 | 1.1017 | 2.1731 | 4.5528 | 4.5694 | 4.2077 | 3.0729 | 2.5069 | 1.7678 | 3.0975 | 2.5403 | 2.5193 | H12 | 3.9529 | 2.6234 | 2.1429 | 1.1017 | 2.1731 | 4.5528 | 4.2077 | 4.5694 | 2.5069 | 3.0729 | 1.7678 | 2.5403 | 3.0975 | 2.5193 | H13 | 5.0744 | 4.1138 | 2.8096 | 2.1880 | 1.1012 | 6.0164 | 5.0289 | 5.3368 | 2.6023 | 3.1538 | 3.0975 | 2.5403 | 1.7769 | 1.7745 | H14 | 5.0744 | 4.1138 | 2.8096 | 2.1880 | 1.1012 | 6.0164 | 5.3368 | 5.0289 | 3.1538 | 2.6023 | 2.5403 | 3.0975 | 1.7769 | 1.7745 | H15 | 5.8073 | 4.5782 | 3.4902 | 2.1819 | 1.0993 | 6.6110 | 6.0549 | 6.0549 | 3.7909 | 3.7909 | 2.5193 | 2.5193 | 1.7745 | 1.7745 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 111.963 | O2 | C1 | H6 | 107.305 | |
O2 | C1 | H7 | 111.781 | O2 | C1 | H8 | 111.781 | |
O2 | C3 | C4 | 109.278 | O2 | C3 | H9 | 110.112 | |
O2 | C3 | H10 | 110.112 | C3 | C4 | C5 | 112.300 | |
C3 | C4 | H11 | 108.553 | C3 | C4 | H12 | 108.553 | |
C4 | C3 | H9 | 110.188 | C4 | C3 | H10 | 110.188 | |
C4 | C5 | H13 | 111.481 | C4 | C5 | H14 | 111.481 | |
C4 | C5 | H15 | 111.114 | C5 | C4 | H11 | 110.274 | |
C5 | C4 | H12 | 110.274 | H6 | C1 | H7 | 108.844 | |
H6 | C1 | H8 | 108.844 | H7 | C1 | H8 | 108.213 | |
H9 | C3 | H10 | 106.942 | H11 | C4 | H12 | 106.703 | |
H13 | C5 | H14 | 107.570 | H13 | C5 | H15 | 107.494 | |
H14 | C5 | H15 | 107.494 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.224 | |||
2 | O | -0.215 | |||
3 | C | -0.130 | |||
4 | C | -0.167 | |||
5 | C | -0.378 | |||
6 | H | 0.139 | |||
7 | H | 0.102 | |||
8 | H | 0.102 | |||
9 | H | 0.086 | |||
10 | H | 0.086 | |||
11 | H | 0.119 | |||
12 | H | 0.119 | |||
13 | H | 0.115 | |||
14 | H | 0.115 | |||
15 | H | 0.134 |
x | y | z | Total | |
---|---|---|---|---|
0.246 | 1.077 | 0.000 | 1.105 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.033 | -0.425 | 0.000 |
y | -0.425 | 7.851 | 0.000 |
z | 0.000 | 0.000 | 7.593 |
<r2> | 182.663 |
---|---|
(<r2>)1/2 | 13.515 |