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 | -309.530968 |
Energy at 298.15K | -309.538664 |
Nuclear repulsion energy | 316.616360 |
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' | 3158 | 3152 | 13.57 | |||
2 | A' | 3118 | 3112 | 12.99 | |||
3 | A' | 3110 | 3104 | 30.35 | |||
4 | A' | 3101 | 3095 | 18.69 | |||
5 | A' | 3092 | 3086 | 0.06 | |||
6 | A' | 3084 | 3078 | 8.15 | |||
7 | A' | 3074 | 3068 | 3.78 | |||
8 | A' | 3059 | 3054 | 15.14 | |||
9 | A' | 1622 | 1619 | 18.33 | |||
10 | A' | 1577 | 1574 | 0.95 | |||
11 | A' | 1551 | 1548 | 2.24 | |||
12 | A' | 1467 | 1465 | 6.74 | |||
13 | A' | 1425 | 1422 | 1.92 | |||
14 | A' | 1402 | 1399 | 5.38 | |||
15 | A' | 1324 | 1322 | 0.75 | |||
16 | A' | 1311 | 1308 | 2.50 | |||
17 | A' | 1282 | 1280 | 1.31 | |||
18 | A' | 1185 | 1183 | 1.55 | |||
19 | A' | 1166 | 1164 | 0.05 | |||
20 | A' | 1144 | 1142 | 0.12 | |||
21 | A' | 1075 | 1073 | 5.04 | |||
22 | A' | 1021 | 1019 | 0.24 | |||
23 | A' | 1005 | 1003 | 5.51 | |||
24 | A' | 974 | 972 | 0.04 | |||
25 | A' | 762 | 760 | 0.07 | |||
26 | A' | 612 | 611 | 0.04 | |||
27 | A' | 544 | 543 | 5.16 | |||
28 | A' | 436 | 435 | 0.13 | |||
29 | A' | 230 | 230 | 0.45 | |||
30 | A" | 992 | 990 | 13.36 | |||
31 | A" | 968 | 967 | 0.39 | |||
32 | A" | 952 | 950 | 0.04 | |||
33 | A" | 918 | 916 | 29.58 | |||
34 | A" | 900 | 899 | 11.88 | |||
35 | A" | 820 | 818 | 0.00 | |||
36 | A" | 780 | 779 | 22.99 | |||
37 | A" | 687 | 686 | 48.82 | |||
38 | A" | 641 | 640 | 0.35 | |||
39 | A" | 443 | 442 | 10.00 | |||
40 | A" | 405 | 404 | 0.16 | |||
41 | A" | 207 | 206 | 1.56 | |||
42 | A" | 77 | 77 | 0.02 |
A | B | C |
---|---|---|
0.16966 | 0.05034 | 0.03882 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.568 | 0.000 |
C2 | -1.016 | -0.425 | 0.000 |
C3 | -0.690 | -1.791 | 0.000 |
C4 | 0.659 | -2.204 | 0.000 |
C5 | 1.680 | -1.234 | 0.000 |
C6 | 1.351 | 0.134 | 0.000 |
C7 | -0.288 | 2.020 | 0.000 |
C8 | -1.499 | 2.624 | 0.000 |
H9 | -2.072 | -0.129 | 0.000 |
H10 | -1.492 | -2.541 | 0.000 |
H11 | 0.910 | -3.272 | 0.000 |
H12 | 2.733 | -1.542 | 0.000 |
H13 | 2.153 | 0.884 | 0.000 |
H14 | 0.606 | 2.663 | 0.000 |
H15 | -1.579 | 3.717 | 0.000 |
H16 | -2.444 | 2.067 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4207 | 2.4574 | 2.8490 | 2.4632 | 1.4189 | 1.4803 | 2.5447 | 2.1855 | 3.4478 | 3.9462 | 3.4527 | 2.1759 | 2.1808 | 3.5233 | 2.8670 | C2 | 1.4207 | 1.4037 | 2.4433 | 2.8141 | 2.4320 | 2.5513 | 3.0875 | 1.0966 | 2.1682 | 3.4372 | 3.9116 | 3.4287 | 3.4881 | 4.1808 | 2.8723 | C3 | 2.4574 | 1.4037 | 1.4115 | 2.4342 | 2.8054 | 3.8317 | 4.4883 | 2.1612 | 1.0976 | 2.1808 | 3.4320 | 3.9037 | 4.6381 | 5.5793 | 4.2374 | C4 | 2.8490 | 2.4433 | 1.4115 | 1.4075 | 2.4379 | 4.3285 | 5.2885 | 3.4300 | 2.1773 | 1.0973 | 2.1764 | 3.4303 | 4.8666 | 6.3302 | 5.2791 | C5 | 2.4632 | 2.8141 | 2.4342 | 1.4075 | 1.4069 | 3.8022 | 4.9988 | 3.9106 | 3.4297 | 2.1783 | 1.0976 | 2.1707 | 4.0416 | 5.9275 | 5.2818 | C6 | 1.4189 | 2.4320 | 2.8054 | 2.4379 | 1.4069 | 2.4983 | 3.7846 | 3.4326 | 3.9030 | 3.4343 | 2.1724 | 1.0983 | 2.6359 | 4.6288 | 4.2587 | C7 | 1.4803 | 2.5513 | 3.8317 | 4.3285 | 3.8022 | 2.4983 | 1.3538 | 2.7926 | 4.7168 | 5.4258 | 4.6703 | 2.6916 | 1.1010 | 2.1330 | 2.1568 | C8 | 2.5447 | 3.0875 | 4.4883 | 5.2885 | 4.9988 | 3.7846 | 1.3538 | 2.8117 | 5.1648 | 6.3694 | 5.9387 | 4.0450 | 2.1058 | 1.0961 | 1.0970 | H9 | 2.1855 | 1.0966 | 2.1612 | 3.4300 | 3.9106 | 3.4326 | 2.7926 | 2.8117 | 2.4808 | 4.3327 | 5.0081 | 4.3441 | 3.8681 | 3.8773 | 2.2268 | H10 | 3.4478 | 2.1682 | 1.0976 | 2.1773 | 3.4297 | 3.9030 | 4.7168 | 5.1648 | 2.4808 | 2.5108 | 4.3408 | 5.0013 | 5.6102 | 6.2586 | 4.7049 | H11 | 3.9462 | 3.4372 | 2.1808 | 1.0973 | 2.1783 | 3.4343 | 5.4258 | 6.3694 | 4.3327 | 2.5108 | 2.5127 | 4.3382 | 5.9423 | 7.4195 | 6.3051 | H12 | 3.4527 | 3.9116 | 3.4320 | 2.1764 | 1.0976 | 2.1724 | 4.6703 | 5.9387 | 5.0081 | 4.3408 | 2.5127 | 2.4951 | 4.7120 | 6.8013 | 6.3107 | H13 | 2.1759 | 3.4287 | 3.9037 | 3.4303 | 2.1707 | 1.0983 | 2.6916 | 4.0450 | 4.3441 | 5.0013 | 4.3382 | 2.4951 | 2.3564 | 4.6854 | 4.7463 | H14 | 2.1808 | 3.4881 | 4.6381 | 4.8666 | 4.0416 | 2.6359 | 1.1010 | 2.1058 | 3.8681 | 5.6102 | 5.9423 | 4.7120 | 2.3564 | 2.4268 | 3.1079 | H15 | 3.5233 | 4.1808 | 5.5793 | 6.3302 | 5.9275 | 4.6288 | 2.1330 | 1.0961 | 3.8773 | 6.2586 | 7.4195 | 6.8013 | 4.6854 | 2.4268 | 1.8633 | H16 | 2.8670 | 2.8723 | 4.2374 | 5.2791 | 5.2818 | 4.2587 | 2.1568 | 1.0970 | 2.2268 | 4.7049 | 6.3051 | 6.3107 | 4.7463 | 3.1079 | 1.8633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.931 | C1 | C2 | H9 | 119.952 | |
C1 | C6 | C5 | 121.310 | C1 | C6 | H13 | 119.090 | |
C1 | C7 | C8 | 127.713 | C1 | C7 | H14 | 114.510 | |
C2 | C1 | C6 | 117.846 | C2 | C1 | C7 | 123.148 | |
C2 | C3 | C4 | 120.438 | C2 | C3 | H10 | 119.683 | |
C3 | C2 | H9 | 119.116 | C3 | C4 | C5 | 119.426 | |
C3 | C4 | H11 | 120.236 | C4 | C3 | H10 | 119.879 | |
C4 | C5 | C6 | 120.048 | C4 | C5 | H12 | 120.132 | |
C5 | C4 | H11 | 120.337 | C5 | C6 | H13 | 119.600 | |
C6 | C1 | C7 | 119.006 | C6 | C5 | H12 | 119.820 | |
C7 | C8 | H15 | 120.704 | C7 | C8 | H16 | 122.956 | |
C8 | C7 | H14 | 117.777 | H15 | C8 | H16 | 116.340 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 2.364 | |||
2 | C | 1.086 | |||
3 | C | 0.207 | |||
4 | C | 0.579 | |||
5 | C | 0.482 | |||
6 | C | 0.788 | |||
7 | C | 1.494 | |||
8 | C | 0.368 | |||
9 | H | -1.095 | |||
10 | H | -0.901 | |||
11 | H | -0.841 | |||
12 | H | -0.872 | |||
13 | H | -1.070 | |||
14 | H | -1.019 | |||
15 | H | -0.782 | |||
16 | H | -0.786 |
x | y | z | Total | |
---|---|---|---|---|
0.089 | -0.204 | 0.000 | 0.223 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.169 | -3.163 | 0.000 |
y | -3.163 | 21.277 | 0.000 |
z | 0.000 | 0.000 | 8.940 |
<r2> | 283.335 |
---|---|
(<r2>)1/2 | 16.833 |