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 | -44.547770 |
Energy at 298.15K | |
HF Energy | -233.543531 |
Nuclear repulsion energy | 187.335800 |
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' | 3068 | 3068 | 35.54 | |||
2 | A' | 3059 | 3059 | 41.58 | |||
3 | A' | 2990 | 2990 | 34.02 | |||
4 | A' | 2975 | 2975 | 36.56 | |||
5 | A' | 2907 | 2907 | 105.24 | |||
6 | A' | 2884 | 2884 | 48.65 | |||
7 | A' | 1470 | 1470 | 4.09 | |||
8 | A' | 1456 | 1456 | 2.49 | |||
9 | A' | 1446 | 1446 | 4.05 | |||
10 | A' | 1442 | 1442 | 3.76 | |||
11 | A' | 1422 | 1422 | 0.08 | |||
12 | A' | 1377 | 1377 | 15.84 | |||
13 | A' | 1365 | 1365 | 0.94 | |||
14 | A' | 1289 | 1289 | 3.67 | |||
15 | A' | 1189 | 1189 | 16.40 | |||
16 | A' | 1114 | 1114 | 101.65 | |||
17 | A' | 1090 | 1090 | 82.09 | |||
18 | A' | 1034 | 1034 | 2.52 | |||
19 | A' | 945 | 945 | 22.88 | |||
20 | A' | 888 | 888 | 6.46 | |||
21 | A' | 431 | 431 | 0.45 | |||
22 | A' | 405 | 405 | 3.14 | |||
23 | A' | 191 | 191 | 1.21 | |||
24 | A" | 3052 | 3052 | 77.06 | |||
25 | A" | 3027 | 3027 | 1.99 | |||
26 | A" | 2955 | 2955 | 69.54 | |||
27 | A" | 2915 | 2915 | 72.47 | |||
28 | A" | 1450 | 1450 | 5.88 | |||
29 | A" | 1431 | 1431 | 6.13 | |||
30 | A" | 1277 | 1277 | 0.23 | |||
31 | A" | 1231 | 1231 | 1.30 | |||
32 | A" | 1157 | 1157 | 4.80 | |||
33 | A" | 1130 | 1130 | 0.38 | |||
34 | A" | 878 | 878 | 1.21 | |||
35 | A" | 745 | 745 | 1.16 | |||
36 | A" | 236 | 236 | 0.88 | |||
37 | A" | 222 | 222 | 2.35 | |||
38 | A" | 99 | 99 | 2.48 | |||
39 | A" | 96 | 96 | 0.32 |
A | B | C |
---|---|---|
0.65557 | 0.06984 | 0.06631 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.343 | 0.635 | 0.000 |
O2 | -1.280 | -0.307 | 0.000 |
C3 | 0.000 | 0.325 | 0.000 |
C4 | 1.089 | -0.741 | 0.000 |
C5 | 2.496 | -0.129 | 0.000 |
H6 | -3.283 | 0.065 | 0.000 |
H7 | -2.309 | 1.284 | 0.900 |
H8 | -2.309 | 1.284 | -0.900 |
H9 | 0.098 | 0.979 | 0.895 |
H10 | 0.098 | 0.979 | -0.895 |
H11 | 0.953 | -1.384 | -0.886 |
H12 | 0.953 | -1.384 | 0.886 |
H13 | 2.658 | 0.502 | 0.891 |
H14 | 2.658 | 0.502 | -0.891 |
H15 | 3.268 | -0.915 | 0.000 |
C1 | O2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4205 | 2.3631 | 3.6976 | 4.8983 | 1.1001 | 1.1099 | 1.1099 | 2.6218 | 2.6218 | 3.9660 | 3.9660 | 5.0817 | 5.0817 | 5.8204 | O2 | 1.4205 | 1.4274 | 2.4082 | 3.7796 | 2.0376 | 2.0979 | 2.0979 | 2.0860 | 2.0860 | 2.6331 | 2.6331 | 4.1179 | 4.1179 | 4.5876 | C3 | 2.3631 | 1.4274 | 1.5245 | 2.5366 | 3.2934 | 2.6575 | 2.6575 | 1.1123 | 1.1123 | 2.1490 | 2.1490 | 2.8094 | 2.8094 | 3.4950 | C4 | 3.6976 | 2.4082 | 1.5245 | 1.5343 | 4.4458 | 4.0572 | 4.0572 | 2.1779 | 2.1779 | 1.1033 | 1.1033 | 2.1914 | 2.1914 | 2.1854 | C5 | 4.8983 | 3.7796 | 2.5366 | 1.5343 | 5.7820 | 5.0886 | 5.0886 | 2.7889 | 2.7889 | 2.1773 | 2.1773 | 1.1036 | 1.1036 | 1.1018 | H6 | 1.1001 | 2.0376 | 3.2934 | 4.4458 | 5.7820 | 1.8014 | 1.8014 | 3.6147 | 3.6147 | 4.5643 | 4.5643 | 6.0239 | 6.0239 | 6.6234 | H7 | 1.1099 | 2.0979 | 2.6575 | 4.0572 | 5.0886 | 1.8014 | 1.8004 | 2.4263 | 3.0181 | 4.5779 | 4.2149 | 5.0291 | 5.3386 | 6.0619 | H8 | 1.1099 | 2.0979 | 2.6575 | 4.0572 | 5.0886 | 1.8014 | 1.8004 | 3.0181 | 2.4263 | 4.2149 | 4.5779 | 5.3386 | 5.0291 | 6.0619 | H9 | 2.6218 | 2.0860 | 1.1123 | 2.1779 | 2.7889 | 3.6147 | 2.4263 | 3.0181 | 1.7896 | 3.0806 | 2.5135 | 2.6050 | 3.1585 | 3.7994 | H10 | 2.6218 | 2.0860 | 1.1123 | 2.1779 | 2.7889 | 3.6147 | 3.0181 | 2.4263 | 1.7896 | 2.5135 | 3.0806 | 3.1585 | 2.6050 | 3.7994 | H11 | 3.9660 | 2.6331 | 2.1490 | 1.1033 | 2.1773 | 4.5643 | 4.5779 | 4.2149 | 3.0806 | 2.5135 | 1.7727 | 3.1022 | 2.5424 | 2.5221 | H12 | 3.9660 | 2.6331 | 2.1490 | 1.1033 | 2.1773 | 4.5643 | 4.2149 | 4.5779 | 2.5135 | 3.0806 | 1.7727 | 2.5424 | 3.1022 | 2.5221 | H13 | 5.0817 | 4.1179 | 2.8094 | 2.1914 | 1.1036 | 6.0239 | 5.0291 | 5.3386 | 2.6050 | 3.1585 | 3.1022 | 2.5424 | 1.7825 | 1.7809 | H14 | 5.0817 | 4.1179 | 2.8094 | 2.1914 | 1.1036 | 6.0239 | 5.3386 | 5.0291 | 3.1585 | 2.6050 | 2.5424 | 3.1022 | 1.7825 | 1.7809 | H15 | 5.8204 | 4.5876 | 3.4950 | 2.1854 | 1.1018 | 6.6234 | 6.0619 | 6.0619 | 3.7994 | 3.7994 | 2.5221 | 2.5221 | 1.7809 | 1.7809 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | C3 | 112.143 | O2 | C1 | H6 | 107.185 | |
O2 | C1 | H7 | 111.415 | O2 | C1 | H8 | 111.415 | |
O2 | C3 | C4 | 109.290 | O2 | C3 | H9 | 109.815 | |
O2 | C3 | H10 | 109.815 | C3 | C4 | C5 | 112.049 | |
C3 | C4 | H11 | 108.663 | C3 | C4 | H12 | 108.663 | |
C4 | C3 | H9 | 110.391 | C4 | C3 | H10 | 110.391 | |
C4 | C5 | H13 | 111.302 | C4 | C5 | H14 | 111.302 | |
C4 | C5 | H15 | 110.930 | C5 | C4 | H11 | 110.205 | |
C5 | C4 | H12 | 110.205 | H6 | C1 | H7 | 109.193 | |
H6 | C1 | H8 | 109.193 | H7 | C1 | H8 | 108.399 | |
H9 | C3 | H10 | 107.114 | H11 | C4 | H12 | 106.899 | |
H13 | C5 | H14 | 107.725 | H13 | C5 | H15 | 107.705 | |
H14 | C5 | H15 | 107.705 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.912 | |||
2 | O | -0.533 | |||
3 | C | 0.942 | |||
4 | C | 0.755 | |||
5 | C | 0.596 | |||
6 | H | -0.385 | |||
7 | H | -0.152 | |||
8 | H | -0.152 | |||
9 | H | -0.374 | |||
10 | H | -0.374 | |||
11 | H | -0.311 | |||
12 | H | -0.311 | |||
13 | H | -0.194 | |||
14 | H | -0.194 | |||
15 | H | -0.223 |
x | y | z | Total | |
---|---|---|---|---|
0.300 | 0.988 | 0.000 | 1.033 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.970 | -0.477 | 0.000 |
y | -0.477 | 8.594 | 0.000 |
z | 0.000 | 0.000 | 8.010 |
<r2> | 183.370 |
---|---|
(<r2>)1/2 | 13.541 |