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 | -342.672135 |
Energy at 298.15K | -342.681609 |
Nuclear repulsion energy | 346.596130 |
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' | 3403 | 3071 | 0.51 | |||
2 | A' | 3399 | 3068 | 10.55 | |||
3 | A' | 3382 | 3053 | 24.41 | |||
4 | A' | 3363 | 3036 | 12.80 | |||
5 | A' | 3354 | 3027 | 0.80 | |||
6 | A' | 3314 | 2991 | 28.66 | |||
7 | A' | 3199 | 2887 | 31.74 | |||
8 | A' | 1779 | 1606 | 83.28 | |||
9 | A' | 1755 | 1584 | 19.88 | |||
10 | A' | 1692 | 1527 | 5.88 | |||
11 | A' | 1676 | 1513 | 93.89 | |||
12 | A' | 1630 | 1471 | 22.86 | |||
13 | A' | 1627 | 1468 | 2.99 | |||
14 | A' | 1504 | 1357 | 0.99 | |||
15 | A' | 1402 | 1265 | 247.55 | |||
16 | A' | 1352 | 1220 | 30.96 | |||
17 | A' | 1322 | 1193 | 13.12 | |||
18 | A' | 1301 | 1174 | 0.92 | |||
19 | A' | 1252 | 1130 | 8.78 | |||
20 | A' | 1193 | 1077 | 8.41 | |||
21 | A' | 1148 | 1036 | 52.56 | |||
22 | A' | 1130 | 1020 | 4.28 | |||
23 | A' | 1094 | 987 | 8.40 | |||
24 | A' | 852 | 769 | 15.89 | |||
25 | A' | 707 | 638 | 0.39 | |||
26 | A' | 603 | 545 | 10.66 | |||
27 | A' | 474 | 428 | 0.93 | |||
28 | A' | 255 | 230 | 4.97 | |||
29 | A" | 3253 | 2936 | 47.81 | |||
30 | A" | 1679 | 1515 | 6.67 | |||
31 | A" | 1272 | 1148 | 0.79 | |||
32 | A" | 1187 | 1071 | 3.96 | |||
33 | A" | 1159 | 1046 | 0.00 | |||
34 | A" | 1080 | 975 | 25.49 | |||
35 | A" | 982 | 887 | 0.05 | |||
36 | A" | 897 | 810 | 93.88 | |||
37 | A" | 811 | 732 | 41.12 | |||
38 | A" | 593 | 536 | 5.53 | |||
39 | A" | 485 | 438 | 0.02 | |||
40 | A" | 296 | 267 | 2.86 | |||
41 | A" | 228 | 206 | 0.35 | |||
42 | A" | 83 | 75 | 9.77 |
A | B | C |
---|---|---|
0.17205 | 0.05171 | 0.04006 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.510 | 0.000 |
C2 | 0.906 | -0.533 | 0.000 |
C3 | 0.449 | -1.843 | 0.000 |
C4 | -0.902 | -2.119 | 0.000 |
C5 | -1.807 | -1.065 | 0.000 |
C6 | -1.362 | 0.237 | 0.000 |
O7 | 0.347 | 1.838 | 0.000 |
C8 | 1.726 | 2.236 | 0.000 |
H9 | 1.959 | -0.345 | 0.000 |
H10 | 1.161 | -2.645 | 0.000 |
H11 | -1.250 | -3.132 | 0.000 |
H12 | -2.861 | -1.264 | 0.000 |
H13 | -2.041 | 1.064 | 0.000 |
H14 | 1.715 | 3.314 | 0.000 |
H15 | 2.240 | 1.878 | 0.884 |
H16 | 2.240 | 1.878 | -0.884 |
C1 | C2 | C3 | C4 | C5 | C6 | O7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3817 | 2.3959 | 2.7793 | 2.3974 | 1.3893 | 1.3718 | 2.4407 | 2.1377 | 3.3621 | 3.8506 | 3.3661 | 2.1150 | 3.2865 | 2.7694 | 2.7694 | C2 | 1.3817 | 1.3877 | 2.4050 | 2.7651 | 2.3956 | 2.4354 | 2.8875 | 1.0695 | 2.1275 | 3.3770 | 3.8371 | 3.3521 | 3.9305 | 2.8935 | 2.8935 | C3 | 2.3959 | 1.3877 | 1.3789 | 2.3868 | 2.7586 | 3.6821 | 4.2742 | 2.1269 | 1.0722 | 2.1326 | 3.3602 | 3.8279 | 5.3099 | 4.2232 | 4.2232 | C4 | 2.7793 | 2.4050 | 1.3789 | 1.3891 | 2.4006 | 4.1485 | 5.0861 | 3.3661 | 2.1290 | 1.0712 | 2.1372 | 3.3802 | 6.0299 | 5.1601 | 5.1601 | C5 | 2.3974 | 2.7651 | 2.3868 | 1.3891 | 1.3763 | 3.6145 | 4.8353 | 3.8345 | 3.3625 | 2.1404 | 1.0720 | 2.1417 | 5.6197 | 5.0817 | 5.0817 | C6 | 1.3893 | 2.3956 | 2.7586 | 2.4006 | 1.3763 | 2.3412 | 3.6785 | 3.3720 | 3.8308 | 3.3709 | 2.1210 | 1.0696 | 4.3514 | 4.0558 | 4.0558 | O7 | 1.3718 | 2.4354 | 3.6821 | 4.1485 | 3.6145 | 2.3412 | 1.4356 | 2.7136 | 4.5559 | 5.2195 | 4.4615 | 2.5102 | 2.0130 | 2.0898 | 2.0898 | C8 | 2.4407 | 2.8875 | 4.2742 | 5.0861 | 4.8353 | 3.6785 | 1.4356 | 2.5916 | 4.9136 | 6.1375 | 5.7693 | 3.9453 | 1.0776 | 1.0831 | 1.0831 | H9 | 2.1377 | 1.0695 | 2.1269 | 3.3661 | 3.8345 | 3.3720 | 2.7136 | 2.5916 | 2.4344 | 4.2501 | 4.9065 | 4.2412 | 3.6668 | 2.4088 | 2.4088 | H10 | 3.3621 | 2.1275 | 1.0722 | 2.1290 | 3.3625 | 3.8308 | 4.5559 | 4.9136 | 2.4344 | 2.4597 | 4.2522 | 4.9000 | 5.9843 | 4.7332 | 4.7332 | H11 | 3.8506 | 3.3770 | 2.1326 | 1.0712 | 2.1404 | 3.3709 | 5.2195 | 6.1375 | 4.2501 | 2.4597 | 2.4664 | 4.2694 | 7.0948 | 6.1693 | 6.1693 | H12 | 3.3661 | 3.8371 | 3.3602 | 2.1372 | 1.0720 | 2.1210 | 4.4615 | 5.7693 | 4.9065 | 4.2522 | 2.4664 | 2.4676 | 6.4724 | 6.0555 | 6.0555 | H13 | 2.1150 | 3.3521 | 3.8279 | 3.3802 | 2.1417 | 1.0696 | 2.5102 | 3.9453 | 4.2412 | 4.9000 | 4.2694 | 2.4676 | 4.3789 | 4.4468 | 4.4468 | H14 | 3.2865 | 3.9305 | 5.3099 | 6.0299 | 5.6197 | 4.3514 | 2.0130 | 1.0776 | 3.6668 | 5.9843 | 7.0948 | 6.4724 | 4.3789 | 1.7653 | 1.7653 | H15 | 2.7694 | 2.8935 | 4.2232 | 5.1601 | 5.0817 | 4.0558 | 2.0898 | 1.0831 | 2.4088 | 4.7332 | 6.1693 | 6.0555 | 4.4468 | 1.7653 | 1.7670 | H16 | 2.7694 | 2.8935 | 4.2232 | 5.1601 | 5.0817 | 4.0558 | 2.0898 | 1.0831 | 2.4088 | 4.7332 | 6.1693 | 6.0555 | 4.4468 | 1.7653 | 1.7670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.794 | C1 | C2 | H9 | 120.879 | |
C1 | C6 | C5 | 120.192 | C1 | C6 | H13 | 118.079 | |
C1 | O7 | C8 | 120.757 | C2 | C1 | C6 | 119.654 | |
C2 | C1 | O7 | 124.375 | C2 | C3 | C4 | 120.748 | |
C2 | C3 | H10 | 119.184 | C3 | C2 | H9 | 119.328 | |
C3 | C4 | C5 | 119.146 | C3 | C4 | H11 | 120.492 | |
C4 | C3 | H10 | 120.068 | C4 | C5 | C6 | 120.466 | |
C4 | C5 | H12 | 119.989 | C5 | C4 | H11 | 120.362 | |
C5 | C6 | H13 | 121.729 | C6 | C1 | O7 | 115.971 | |
C6 | C5 | H12 | 119.544 | O7 | C8 | H14 | 105.559 | |
O7 | C8 | H15 | 111.370 | O7 | C8 | H16 | 111.370 | |
H14 | C8 | H15 | 109.574 | H14 | C8 | H16 | 109.574 | |
H15 | C8 | H16 | 109.317 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.412 | |||
2 | C | -0.288 | |||
3 | C | -0.224 | |||
4 | C | -0.260 | |||
5 | C | -0.225 | |||
6 | C | -0.262 | |||
7 | O | -0.735 | |||
8 | C | -0.269 | |||
9 | H | 0.243 | |||
10 | H | 0.242 | |||
11 | H | 0.237 | |||
12 | H | 0.243 | |||
13 | H | 0.260 | |||
14 | H | 0.232 | |||
15 | H | 0.198 | |||
16 | H | 0.198 |
x | y | z | Total | |
---|---|---|---|---|
1.611 | -0.246 | 0.000 | 1.630 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.469 | 1.199 | 0.000 |
y | 1.199 | 12.430 | 0.000 |
z | 0.000 | 0.000 | 3.658 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |