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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -346.625096 |
Energy at 298.15K | -346.634031 |
Nuclear repulsion energy | 346.885047 |
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' | 3244 | 3097 | 6.79 | |||
2 | A' | 3234 | 3087 | 9.74 | |||
3 | A' | 3226 | 3080 | 22.20 | |||
4 | A' | 3209 | 3064 | 12.75 | |||
5 | A' | 3202 | 3057 | 2.18 | |||
6 | A' | 3171 | 3028 | 23.56 | |||
7 | A' | 3026 | 2889 | 51.13 | |||
8 | A' | 1686 | 1609 | 83.98 | |||
9 | A' | 1664 | 1589 | 13.64 | |||
10 | A' | 1556 | 1485 | 89.59 | |||
11 | A' | 1513 | 1445 | 38.77 | |||
12 | A' | 1502 | 1434 | 5.24 | |||
13 | A' | 1477 | 1410 | 2.76 | |||
14 | A' | 1394 | 1331 | 15.83 | |||
15 | A' | 1355 | 1294 | 35.24 | |||
16 | A' | 1316 | 1256 | 204.73 | |||
17 | A' | 1216 | 1161 | 8.57 | |||
18 | A' | 1204 | 1149 | 0.90 | |||
19 | A' | 1180 | 1126 | 2.05 | |||
20 | A' | 1120 | 1069 | 7.05 | |||
21 | A' | 1106 | 1056 | 48.61 | |||
22 | A' | 1060 | 1012 | 1.09 | |||
23 | A' | 1008 | 963 | 0.18 | |||
24 | A' | 808 | 771 | 15.00 | |||
25 | A' | 617 | 589 | 0.37 | |||
26 | A' | 559 | 534 | 4.92 | |||
27 | A' | 446 | 426 | 0.89 | |||
28 | A' | 263 | 251 | 2.80 | |||
29 | A" | 3094 | 2954 | 41.08 | |||
30 | A" | 1494 | 1427 | 6.28 | |||
31 | A" | 1178 | 1124 | 0.66 | |||
32 | A" | 989 | 945 | 0.19 | |||
33 | A" | 966 | 922 | 0.03 | |||
34 | A" | 896 | 856 | 7.44 | |||
35 | A" | 833 | 795 | 0.02 | |||
36 | A" | 769 | 734 | 59.52 | |||
37 | A" | 704 | 672 | 11.86 | |||
38 | A" | 520 | 497 | 4.85 | |||
39 | A" | 422 | 403 | 0.03 | |||
40 | A" | 274 | 261 | 0.40 | |||
41 | A" | 208 | 199 | 0.70 | |||
42 | A" | 97 | 93 | 4.32 |
A | B | C |
---|---|---|
0.16898 | 0.05275 | 0.04051 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.533 | 0.000 |
C2 | 0.921 | -0.514 | 0.000 |
C3 | 0.463 | -1.829 | 0.000 |
C4 | -0.895 | -2.113 | 0.000 |
C5 | -1.808 | -1.059 | 0.000 |
C6 | -1.370 | 0.254 | 0.000 |
O7 | 0.337 | 1.849 | 0.000 |
C8 | 1.708 | 2.170 | 0.000 |
H9 | 1.986 | -0.318 | 0.000 |
H10 | 1.186 | -2.638 | 0.000 |
H11 | -1.242 | -3.139 | 0.000 |
H12 | -2.874 | -1.263 | 0.000 |
H13 | -2.065 | 1.086 | 0.000 |
H14 | 1.766 | 3.258 | 0.000 |
H15 | 2.214 | 1.784 | 0.893 |
H16 | 2.214 | 1.784 | -0.893 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3943 | 2.4072 | 2.7927 | 2.4092 | 1.3978 | 1.3586 | 2.3662 | 2.1607 | 3.3857 | 3.8767 | 3.3887 | 2.1376 | 3.2473 | 2.6954 | 2.6954 | C2 | 1.3943 | 1.3931 | 2.4198 | 2.7834 | 2.4162 | 2.4339 | 2.7968 | 1.0828 | 2.1409 | 3.4023 | 3.8684 | 3.3875 | 3.8650 | 2.7835 | 2.7835 | C3 | 2.4072 | 1.3931 | 1.3873 | 2.3982 | 2.7748 | 3.6805 | 4.1888 | 2.1457 | 1.0850 | 2.1505 | 3.3847 | 3.8584 | 5.2514 | 4.1133 | 4.1133 | C4 | 2.7927 | 2.4198 | 1.3873 | 1.3940 | 2.4137 | 4.1487 | 5.0118 | 3.3944 | 2.1467 | 1.0840 | 2.1536 | 3.4054 | 5.9936 | 5.0643 | 5.0643 | C5 | 2.4092 | 2.7834 | 2.3982 | 1.3940 | 1.3845 | 3.6137 | 4.7743 | 3.8661 | 3.3853 | 2.1558 | 1.0850 | 2.1601 | 5.6047 | 5.0060 | 5.0060 | C6 | 1.3978 | 2.4162 | 2.7748 | 2.4137 | 1.3845 | 2.3358 | 3.6256 | 3.4042 | 3.8598 | 3.3958 | 2.1362 | 1.0839 | 4.3424 | 3.9977 | 3.9977 | O7 | 1.3586 | 2.4339 | 3.6805 | 4.1487 | 3.6137 | 2.3358 | 1.4086 | 2.7232 | 4.5669 | 5.2324 | 4.4713 | 2.5201 | 2.0069 | 2.0799 | 2.0799 | C8 | 2.3662 | 2.7968 | 4.1888 | 5.0118 | 4.7743 | 3.6256 | 1.4086 | 2.5034 | 4.8365 | 6.0743 | 5.7255 | 3.9260 | 1.0893 | 1.0964 | 1.0964 | H9 | 2.1607 | 1.0828 | 2.1457 | 3.3944 | 3.8661 | 3.4042 | 2.7232 | 2.5034 | 2.4542 | 4.2877 | 4.9511 | 4.2873 | 3.5825 | 2.2950 | 2.2950 | H10 | 3.3857 | 2.1409 | 1.0850 | 2.1467 | 3.3853 | 3.8598 | 4.5669 | 4.8365 | 2.4542 | 2.4799 | 4.2868 | 4.9434 | 5.9244 | 4.6270 | 4.6270 | H11 | 3.8767 | 3.4023 | 2.1505 | 1.0840 | 2.1558 | 3.3958 | 5.2324 | 6.0743 | 4.2877 | 2.4799 | 2.4866 | 4.3043 | 7.0693 | 6.0815 | 6.0815 | H12 | 3.3887 | 3.8684 | 3.3847 | 2.1536 | 1.0850 | 2.1362 | 4.4713 | 5.7255 | 4.9511 | 4.2868 | 2.4866 | 2.4839 | 6.4781 | 5.9974 | 5.9974 | H13 | 2.1376 | 3.3875 | 3.8584 | 3.4054 | 2.1601 | 1.0839 | 2.5201 | 3.9260 | 4.2873 | 4.9434 | 4.3043 | 2.4839 | 4.4041 | 4.4267 | 4.4267 | H14 | 3.2473 | 3.8650 | 5.2514 | 5.9936 | 5.6047 | 4.3424 | 2.0069 | 1.0893 | 3.5825 | 5.9244 | 7.0693 | 6.4781 | 4.4041 | 1.7804 | 1.7804 | H15 | 2.6954 | 2.7835 | 4.1133 | 5.0643 | 5.0060 | 3.9977 | 2.0799 | 1.0964 | 2.2950 | 4.6270 | 6.0815 | 5.9974 | 4.4267 | 1.7804 | 1.7856 | H16 | 2.6954 | 2.7835 | 4.1133 | 5.0643 | 5.0060 | 3.9977 | 2.0799 | 1.0964 | 2.2950 | 4.6270 | 6.0815 | 5.9974 | 4.4267 | 1.7804 | 1.7856 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.442 | C1 | C2 | H9 | 120.939 | |
C1 | C6 | C5 | 119.970 | C1 | C6 | H13 | 118.390 | |
C1 | O7 | C8 | 117.529 | C2 | C1 | C6 | 119.850 | |
C2 | C1 | O7 | 124.288 | C2 | C3 | C4 | 120.981 | |
C2 | C3 | H10 | 118.996 | C3 | C2 | H9 | 119.619 | |
C3 | C4 | C5 | 119.142 | C3 | C4 | H11 | 120.467 | |
C4 | C3 | H10 | 120.023 | C4 | C5 | C6 | 120.615 | |
C4 | C5 | H12 | 120.106 | C5 | C4 | H11 | 120.391 | |
C5 | C6 | H13 | 121.639 | C6 | C1 | O7 | 115.862 | |
C6 | C5 | H12 | 119.279 | O7 | C8 | H14 | 106.219 | |
O7 | C8 | H15 | 111.653 | O7 | C8 | H16 | 111.653 | |
H14 | C8 | H15 | 109.095 | H14 | C8 | H16 | 109.095 | |
H15 | C8 | H16 | 109.043 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.331 | |||
2 | C | -0.152 | |||
3 | C | -0.124 | |||
4 | C | -0.114 | |||
5 | C | -0.118 | |||
6 | C | -0.131 | |||
7 | O | -0.517 | |||
8 | C | -0.122 | |||
9 | H | 0.108 | |||
10 | H | 0.110 | |||
11 | H | 0.106 | |||
12 | H | 0.111 | |||
13 | H | 0.120 | |||
14 | H | 0.141 | |||
15 | H | 0.125 | |||
16 | H | 0.125 |
x | y | z | Total | |
---|---|---|---|---|
1.302 | 0.103 | 0.000 | 1.306 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.858 | 1.481 | 0.000 |
y | 1.481 | 14.095 | 0.000 |
z | 0.000 | 0.000 | 4.986 |
<r2> | 271.625 |
---|---|
(<r2>)1/2 | 16.481 |