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 | -234.427387 |
Energy at 298.15K | -234.437250 |
HF Energy | -234.427387 |
Nuclear repulsion energy | 213.906417 |
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' | 3245 | 3119 | 11.43 | |||
2 | A' | 3163 | 3039 | 19.94 | |||
3 | A' | 3155 | 3032 | 2.97 | |||
4 | A' | 3145 | 3023 | 9.14 | |||
5 | A' | 3136 | 3014 | 15.52 | |||
6 | A' | 3125 | 3003 | 29.51 | |||
7 | A' | 3049 | 2931 | 19.86 | |||
8 | A' | 3015 | 2898 | 28.44 | |||
9 | A' | 1735 | 1668 | 26.18 | |||
10 | A' | 1683 | 1617 | 6.78 | |||
11 | A' | 1502 | 1443 | 5.55 | |||
12 | A' | 1464 | 1407 | 7.72 | |||
13 | A' | 1451 | 1395 | 4.87 | |||
14 | A' | 1410 | 1355 | 7.55 | |||
15 | A' | 1379 | 1326 | 10.39 | |||
16 | A' | 1338 | 1286 | 4.79 | |||
17 | A' | 1320 | 1268 | 0.35 | |||
18 | A' | 1289 | 1239 | 0.26 | |||
19 | A' | 1207 | 1160 | 4.74 | |||
20 | A' | 1110 | 1067 | 4.84 | |||
21 | A' | 1040 | 999 | 4.11 | |||
22 | A' | 957 | 920 | 1.61 | |||
23 | A' | 904 | 869 | 3.39 | |||
24 | A' | 571 | 549 | 3.57 | |||
25 | A' | 471 | 453 | 0.44 | |||
26 | A' | 308 | 296 | 0.67 | |||
27 | A' | 150 | 144 | 0.78 | |||
28 | A" | 3119 | 2997 | 26.38 | |||
29 | A" | 3034 | 2916 | 13.03 | |||
30 | A" | 1493 | 1435 | 8.29 | |||
31 | A" | 1287 | 1237 | 0.18 | |||
32 | A" | 1101 | 1058 | 1.40 | |||
33 | A" | 1053 | 1012 | 41.55 | |||
34 | A" | 991 | 953 | 10.71 | |||
35 | A" | 934 | 897 | 36.67 | |||
36 | A" | 885 | 851 | 2.24 | |||
37 | A" | 765 | 736 | 8.03 | |||
38 | A" | 642 | 617 | 1.23 | |||
39 | A" | 306 | 294 | 1.78 | |||
40 | A" | 238 | 229 | 0.20 | |||
41 | A" | 165 | 159 | 1.18 | |||
42 | A" | 119 | 115 | 0.43 |
A | B | C |
---|---|---|
0.35677 | 0.05199 | 0.04614 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.053 | 3.834 | 0.000 |
H2 | 1.359 | 2.745 | 0.000 |
C3 | 0.333 | 2.873 | 0.000 |
H4 | -1.507 | 1.967 | 0.000 |
C5 | -0.482 | 1.809 | 0.000 |
H6 | 1.023 | 0.364 | 0.000 |
C7 | 0.000 | 0.513 | 0.000 |
H8 | -1.846 | -0.352 | 0.000 |
C9 | -0.826 | -0.542 | 0.000 |
H10 | -0.837 | -2.445 | 0.875 |
H11 | -0.837 | -2.445 | -0.875 |
C12 | -0.411 | -1.953 | 0.000 |
H13 | 1.307 | -3.261 | 0.000 |
H14 | 1.552 | -1.738 | -0.874 |
H15 | 1.552 | -1.738 | 0.874 |
C16 | 1.099 | -2.189 | 0.000 |
H1 | H2 | C3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7835 | 1.0356 | 2.3666 | 2.0695 | 3.6331 | 3.3216 | 4.5540 | 4.4438 | 6.3880 | 6.3880 | 5.7981 | 7.2242 | 5.8647 | 5.8647 | 6.1327 | H2 | 1.7835 | 1.0333 | 2.9692 | 2.0642 | 2.4041 | 2.6126 | 4.4563 | 3.9462 | 5.7024 | 5.7024 | 5.0196 | 6.0056 | 4.5714 | 4.5714 | 4.9406 | C3 | 1.0356 | 1.0333 | 2.0516 | 1.3403 | 2.6023 | 2.3839 | 3.8928 | 3.6068 | 5.5155 | 5.5155 | 4.8834 | 6.2110 | 4.8496 | 4.8496 | 5.1203 | H4 | 2.3666 | 2.9692 | 2.0516 | 1.0372 | 2.9944 | 2.0936 | 2.3434 | 2.5993 | 4.5470 | 4.5470 | 4.0699 | 5.9364 | 4.8834 | 4.8834 | 4.9053 | C5 | 2.0695 | 2.0642 | 1.3403 | 1.0372 | 2.0862 | 1.3830 | 2.5562 | 2.3765 | 4.3580 | 4.3580 | 3.7631 | 5.3764 | 4.1817 | 4.1817 | 4.2998 | H6 | 3.6331 | 2.4041 | 2.6023 | 2.9944 | 2.0862 | 1.0335 | 2.9566 | 2.0586 | 3.4807 | 3.4807 | 2.7245 | 3.6360 | 2.3377 | 2.3377 | 2.5545 | C7 | 3.3216 | 2.6126 | 2.3839 | 2.0936 | 1.3830 | 1.0335 | 2.0385 | 1.3397 | 3.1962 | 3.1962 | 2.4999 | 3.9936 | 2.8708 | 2.8708 | 2.9173 | H8 | 4.5540 | 4.4563 | 3.8928 | 2.3434 | 2.5562 | 2.9566 | 2.0385 | 1.0375 | 2.4825 | 2.4825 | 2.1499 | 4.2893 | 3.7724 | 3.7724 | 3.4710 | C9 | 4.4438 | 3.9462 | 3.6068 | 2.5993 | 2.3765 | 2.0586 | 1.3397 | 1.0375 | 2.0946 | 2.0946 | 1.4708 | 3.4553 | 2.8017 | 2.8017 | 2.5336 | H10 | 6.3880 | 5.7024 | 5.5155 | 4.5470 | 4.3580 | 3.4807 | 3.1962 | 2.4825 | 2.0946 | 1.7504 | 1.0908 | 2.4550 | 3.0443 | 2.4914 | 2.1402 | H11 | 6.3880 | 5.7024 | 5.5155 | 4.5470 | 4.3580 | 3.4807 | 3.1962 | 2.4825 | 2.0946 | 1.7504 | 1.0908 | 2.4550 | 2.4914 | 3.0443 | 2.1402 | C12 | 5.7981 | 5.0196 | 4.8834 | 4.0699 | 3.7631 | 2.7245 | 2.4999 | 2.1499 | 1.4708 | 1.0908 | 1.0908 | 2.1585 | 2.1592 | 2.1592 | 1.5281 | H13 | 7.2242 | 6.0056 | 6.2110 | 5.9364 | 5.3764 | 3.6360 | 3.9936 | 4.2893 | 3.4553 | 2.4550 | 2.4550 | 2.1585 | 1.7728 | 1.7728 | 1.0915 | H14 | 5.8647 | 4.5714 | 4.8496 | 4.8834 | 4.1817 | 2.3377 | 2.8708 | 3.7724 | 2.8017 | 3.0443 | 2.4914 | 2.1592 | 1.7728 | 1.7487 | 1.0830 | H15 | 5.8647 | 4.5714 | 4.8496 | 4.8834 | 4.1817 | 2.3377 | 2.8708 | 3.7724 | 2.8017 | 2.4914 | 3.0443 | 2.1592 | 1.7728 | 1.7487 | 1.0830 | C16 | 6.1327 | 4.9406 | 5.1203 | 4.9053 | 4.2998 | 2.5545 | 2.9173 | 3.4710 | 2.5336 | 2.1402 | 2.1402 | 1.5281 | 1.0915 | 1.0830 | 1.0830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 119.092 | H1 | C3 | C5 | 120.623 | |
H2 | C3 | C5 | 120.285 | C3 | C5 | H4 | 118.740 | |
C3 | C5 | C7 | 122.170 | H4 | C5 | C7 | 119.090 | |
C5 | C7 | H6 | 118.663 | C5 | C7 | C9 | 121.569 | |
H6 | C7 | C9 | 119.768 | C7 | C9 | H8 | 117.516 | |
C7 | C9 | C12 | 125.551 | H8 | C9 | C12 | 116.933 | |
C9 | C12 | H10 | 108.799 | C9 | C12 | H11 | 108.799 | |
C9 | C12 | C16 | 115.293 | H10 | C12 | H11 | 106.705 | |
H10 | C12 | C16 | 108.456 | H11 | C12 | C16 | 108.456 | |
C12 | C16 | H13 | 109.850 | C12 | C16 | H14 | 110.408 | |
C12 | C16 | H15 | 110.408 | H13 | C16 | H14 | 109.229 | |
H13 | C16 | H15 | 109.229 | H14 | C16 | H15 | 107.675 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.115 | |||
2 | H | 0.106 | |||
3 | C | -0.292 | |||
4 | H | 0.107 | |||
5 | C | -0.063 | |||
6 | H | 0.103 | |||
7 | C | -0.096 | |||
8 | H | 0.105 | |||
9 | C | -0.140 | |||
10 | H | 0.093 | |||
11 | H | 0.093 | |||
12 | C | -0.119 | |||
13 | H | 0.101 | |||
14 | H | 0.101 | |||
15 | H | 0.101 | |||
16 | C | -0.316 |
x | y | z | Total | |
---|---|---|---|---|
-0.158 | -0.795 | 0.000 | 0.811 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.391 | 1.674 | 0.000 |
y | 1.674 | 17.204 | 0.000 |
z | 0.000 | 0.000 | 6.997 |
<r2> | 246.905 |
---|---|
(<r2>)1/2 | 15.713 |