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 | -234.626833 |
Energy at 298.15K | -234.635991 |
HF Energy | -234.626833 |
Nuclear repulsion energy | 214.070859 |
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' | 3191 | 3051 | 62.01 | |||
2 | A' | 3185 | 3045 | 0.00 | |||
3 | A' | 3168 | 3029 | 0.00 | |||
4 | A' | 3164 | 3025 | 16.69 | |||
5 | A' | 3152 | 3013 | 9.55 | |||
6 | A' | 3147 | 3008 | 0.00 | |||
7 | A' | 3046 | 2912 | 0.00 | |||
8 | A' | 3046 | 2912 | 60.56 | |||
9 | A' | 1760 | 1682 | 0.00 | |||
10 | A' | 1705 | 1630 | 14.57 | |||
11 | A' | 1495 | 1429 | 0.00 | |||
12 | A' | 1491 | 1426 | 24.09 | |||
13 | A' | 1470 | 1405 | 0.00 | |||
14 | A' | 1425 | 1362 | 10.09 | |||
15 | A' | 1412 | 1349 | 0.00 | |||
16 | A' | 1373 | 1313 | 5.37 | |||
17 | A' | 1305 | 1247 | 0.00 | |||
18 | A' | 1270 | 1214 | 0.39 | |||
19 | A' | 1179 | 1127 | 0.00 | |||
20 | A' | 1091 | 1043 | 0.61 | |||
21 | A' | 1010 | 965 | 0.00 | |||
22 | A' | 933 | 892 | 36.84 | |||
23 | A' | 925 | 885 | 0.00 | |||
24 | A' | 641 | 613 | 0.00 | |||
25 | A' | 532 | 508 | 16.57 | |||
26 | A' | 278 | 265 | 0.00 | |||
27 | A' | 190 | 182 | 0.19 | |||
28 | A" | 3096 | 2960 | 34.58 | |||
29 | A" | 3096 | 2960 | 0.00 | |||
30 | A" | 1481 | 1416 | 0.00 | |||
31 | A" | 1481 | 1416 | 13.59 | |||
32 | A" | 1063 | 1016 | 0.00 | |||
33 | A" | 1062 | 1015 | 1.62 | |||
34 | A" | 1034 | 988 | 2.26 | |||
35 | A" | 1007 | 962 | 0.00 | |||
36 | A" | 812 | 777 | 0.00 | |||
37 | A" | 702 | 672 | 65.66 | |||
38 | A" | 481 | 460 | 0.00 | |||
39 | A" | 311 | 298 | 0.13 | |||
40 | A" | 65 | 62 | 0.00 | |||
41 | A" | 37 | 35 | 1.10 | |||
42 | A" | 20 | 20 | 0.03 |
A | B | C |
---|---|---|
0.39102 | 0.05260 | 0.04717 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.559 | -2.252 | 0.000 |
C2 | -0.592 | -1.762 | 0.000 |
H3 | -1.553 | 0.061 | 0.000 |
C4 | -0.588 | -0.428 | 0.000 |
H5 | 1.553 | -0.061 | 0.000 |
C6 | 0.588 | 0.428 | 0.000 |
H7 | 1.559 | 2.252 | 0.000 |
C8 | 0.592 | 1.762 | 0.000 |
H9 | -1.539 | 2.152 | 0.000 |
H10 | -0.564 | 3.330 | 0.877 |
H11 | -0.564 | 3.330 | -0.877 |
C12 | -0.588 | 2.679 | 0.000 |
H13 | 1.539 | -2.152 | 0.000 |
H14 | 0.564 | -3.330 | 0.877 |
H15 | 0.564 | -3.330 | -0.877 |
C16 | 0.588 | -2.679 | 0.000 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0847 | 2.3137 | 2.0670 | 3.8064 | 3.4340 | 5.4787 | 4.5539 | 4.4047 | 5.7382 | 5.7382 | 5.0265 | 3.0994 | 2.5370 | 2.5370 | 2.1886 | C2 | 1.0847 | 2.0610 | 1.3336 | 2.7373 | 2.4869 | 4.5539 | 3.7166 | 4.0267 | 5.1669 | 5.1669 | 4.4409 | 2.1660 | 2.1365 | 2.1365 | 1.4943 | H3 | 2.3137 | 2.0610 | 1.0827 | 3.1093 | 2.1721 | 3.8064 | 2.7373 | 2.0910 | 3.5263 | 3.5263 | 2.7905 | 3.8028 | 4.0931 | 4.0931 | 3.4778 | C4 | 2.0670 | 1.3336 | 1.0827 | 2.1721 | 1.4537 | 3.4340 | 2.4869 | 2.7499 | 3.8592 | 3.8592 | 3.1072 | 2.7376 | 3.2431 | 3.2431 | 2.5396 | H5 | 3.8064 | 2.7373 | 3.1093 | 2.1721 | 1.0827 | 2.3137 | 2.0610 | 3.8028 | 4.0931 | 4.0931 | 3.4778 | 2.0910 | 3.5263 | 3.5263 | 2.7905 | C6 | 3.4340 | 2.4869 | 2.1721 | 1.4537 | 1.0827 | 2.0670 | 1.3336 | 2.7376 | 3.2431 | 3.2431 | 2.5396 | 2.7499 | 3.8592 | 3.8592 | 3.1072 | H7 | 5.4787 | 4.5539 | 3.8064 | 3.4340 | 2.3137 | 2.0670 | 1.0847 | 3.0994 | 2.5370 | 2.5370 | 2.1886 | 4.4047 | 5.7382 | 5.7382 | 5.0265 | C8 | 4.5539 | 3.7166 | 2.7373 | 2.4869 | 2.0610 | 1.3336 | 1.0847 | 2.1660 | 2.1365 | 2.1365 | 1.4943 | 4.0267 | 5.1669 | 5.1669 | 4.4409 | H9 | 4.4047 | 4.0267 | 2.0910 | 2.7499 | 3.8028 | 2.7376 | 3.0994 | 2.1660 | 1.7627 | 1.7627 | 1.0875 | 5.2915 | 5.9369 | 5.9369 | 5.2787 | H10 | 5.7382 | 5.1669 | 3.5263 | 3.8592 | 4.0931 | 3.2431 | 2.5370 | 2.1365 | 1.7627 | 1.7533 | 1.0922 | 5.9369 | 6.7554 | 6.9792 | 6.1814 | H11 | 5.7382 | 5.1669 | 3.5263 | 3.8592 | 4.0931 | 3.2431 | 2.5370 | 2.1365 | 1.7627 | 1.7533 | 1.0922 | 5.9369 | 6.9792 | 6.7554 | 6.1814 | C12 | 5.0265 | 4.4409 | 2.7905 | 3.1072 | 3.4778 | 2.5396 | 2.1886 | 1.4943 | 1.0875 | 1.0922 | 1.0922 | 5.2787 | 6.1814 | 6.1814 | 5.4859 | H13 | 3.0994 | 2.1660 | 3.8028 | 2.7376 | 2.0910 | 2.7499 | 4.4047 | 4.0267 | 5.2915 | 5.9369 | 5.9369 | 5.2787 | 1.7627 | 1.7627 | 1.0875 | H14 | 2.5370 | 2.1365 | 4.0931 | 3.2431 | 3.5263 | 3.8592 | 5.7382 | 5.1669 | 5.9369 | 6.7554 | 6.9792 | 6.1814 | 1.7627 | 1.7533 | 1.0922 | H15 | 2.5370 | 2.1365 | 4.0931 | 3.2431 | 3.5263 | 3.8592 | 5.7382 | 5.1669 | 5.9369 | 6.9792 | 6.7554 | 6.1814 | 1.7627 | 1.7533 | 1.0922 | C16 | 2.1886 | 1.4943 | 3.4778 | 2.5396 | 2.7905 | 3.1072 | 5.0265 | 4.4409 | 5.2787 | 6.1814 | 6.1814 | 5.4859 | 1.0875 | 1.0922 | 1.0922 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 117.087 | H1 | C2 | C16 | 115.204 | |
C2 | C4 | H3 | 116.683 | C2 | C4 | C6 | 126.249 | |
C2 | C16 | H13 | 113.118 | C2 | C16 | H14 | 110.415 | |
C2 | C16 | H15 | 110.415 | H3 | C4 | C6 | 117.068 | |
C4 | C2 | C16 | 127.710 | C4 | C6 | H5 | 117.068 | |
C4 | C6 | C8 | 126.249 | H5 | C6 | C8 | 116.683 | |
C6 | C8 | H7 | 117.086 | C6 | C8 | C12 | 127.710 | |
H7 | C8 | C12 | 115.204 | C8 | C12 | H9 | 113.118 | |
C8 | C12 | H10 | 110.415 | C8 | C12 | H11 | 110.415 | |
H9 | C12 | H10 | 107.940 | H9 | C12 | H11 | 107.940 | |
H10 | C12 | H11 | 106.765 | H13 | C16 | H14 | 107.940 | |
H13 | C16 | H15 | 107.940 | H14 | C16 | H15 | 106.765 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.115 | |||
2 | C | -0.149 | |||
3 | H | 0.126 | |||
4 | C | -0.122 | |||
5 | H | 0.126 | |||
6 | C | -0.122 | |||
7 | H | 0.115 | |||
8 | C | -0.149 | |||
9 | H | 0.088 | |||
10 | H | 0.091 | |||
11 | H | 0.091 | |||
12 | C | -0.241 | |||
13 | H | 0.088 | |||
14 | H | 0.091 | |||
15 | H | 0.091 | |||
16 | C | -0.241 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.401 | 3.643 | 0.000 |
y | 3.643 | 16.184 | 0.000 |
z | 0.000 | 0.000 | 6.969 |
<r2> | 244.552 |
---|---|
(<r2>)1/2 | 15.638 |