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 | -195.212100 |
Energy at 298.15K | -195.222242 |
Nuclear repulsion energy | 175.150588 |
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 | 3275 | 2976 | 66.36 | |||
2 | A | 3265 | 2967 | 18.88 | |||
3 | A | 3243 | 2946 | 9.05 | |||
4 | A | 3231 | 2935 | 26.51 | |||
5 | A | 3151 | 2863 | 6.44 | |||
6 | A | 3148 | 2861 | 108.80 | |||
7 | A | 3141 | 2854 | 24.37 | |||
8 | A | 1880 | 1708 | 3.30 | |||
9 | A | 1616 | 1468 | 6.20 | |||
10 | A | 1615 | 1468 | 7.43 | |||
11 | A | 1600 | 1454 | 1.58 | |||
12 | A | 1550 | 1408 | 0.45 | |||
13 | A | 1542 | 1401 | 1.93 | |||
14 | A | 1537 | 1397 | 3.12 | |||
15 | A | 1485 | 1349 | 5.30 | |||
16 | A | 1329 | 1207 | 3.48 | |||
17 | A | 1212 | 1102 | 8.66 | |||
18 | A | 1147 | 1042 | 2.32 | |||
19 | A | 1039 | 944 | 0.84 | |||
20 | A | 1023 | 929 | 3.42 | |||
21 | A | 810 | 736 | 1.23 | |||
22 | A | 557 | 506 | 1.63 | |||
23 | A | 410 | 373 | 0.44 | |||
24 | A | 317 | 288 | 0.21 | |||
25 | A | 3185 | 2894 | 67.33 | |||
26 | A | 3184 | 2893 | 26.88 | |||
27 | A | 3178 | 2888 | 6.10 | |||
28 | A | 1612 | 1465 | 17.48 | |||
29 | A | 1602 | 1456 | 1.17 | |||
30 | A | 1591 | 1446 | 0.79 | |||
31 | A | 1204 | 1094 | 0.19 | |||
32 | A | 1165 | 1058 | 5.44 | |||
33 | A | 1104 | 1003 | 3.09 | |||
34 | A | 913 | 829 | 13.19 | |||
35 | A | 498 | 453 | 4.07 | |||
36 | A | 286 | 260 | 2.09 | |||
37 | A | 198 | 180 | 1.30 | |||
38 | A | 141 | 128 | 0.34 | |||
39 | A | 125 | 113 | 0.21 |
A | B | C |
---|---|---|
0.27051 | 0.11788 | 0.08595 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.506 | 0.489 | 0.000 |
H2 | -1.966 | -0.486 | 0.000 |
H3 | -1.864 | 1.028 | 0.872 |
H4 | -1.864 | 1.028 | -0.872 |
C5 | 0.278 | -2.091 | 0.000 |
H6 | 0.665 | -2.609 | -0.872 |
H7 | 0.665 | -2.609 | 0.872 |
H8 | -0.796 | -2.202 | 0.000 |
C9 | 0.730 | -0.658 | 0.000 |
H10 | 1.802 | -0.536 | 0.000 |
C11 | 0.000 | 0.443 | 0.000 |
C12 | 0.652 | 1.802 | 0.000 |
H13 | 1.731 | 1.731 | 0.000 |
H14 | 0.350 | 2.374 | 0.872 |
H15 | 0.350 | 2.374 | -0.872 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | C12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0786 | 1.0861 | 1.0861 | 3.1368 | 3.8825 | 3.8825 | 2.7834 | 2.5136 | 3.4627 | 1.5066 | 2.5261 | 3.4674 | 2.7854 | 2.7854 | H2 | 1.0786 | 1.7509 | 1.7509 | 2.7588 | 3.4915 | 3.4915 | 2.0769 | 2.7020 | 3.7679 | 2.1746 | 3.4774 | 4.3115 | 3.7825 | 3.7825 | H3 | 1.0861 | 1.7509 | 1.7439 | 3.8834 | 4.7615 | 4.4307 | 3.5127 | 3.2153 | 4.0799 | 2.1397 | 2.7732 | 3.7659 | 2.5908 | 3.1234 | H4 | 1.0861 | 1.7509 | 1.7439 | 3.8834 | 4.4307 | 4.7615 | 3.5127 | 3.2153 | 4.0799 | 2.1397 | 2.7732 | 3.7659 | 3.1234 | 2.5908 | C5 | 3.1368 | 2.7588 | 3.8834 | 3.8834 | 1.0857 | 1.0857 | 1.0796 | 1.5024 | 2.1770 | 2.5491 | 3.9113 | 4.0894 | 4.5505 | 4.5505 | H6 | 3.8825 | 3.4915 | 4.7615 | 4.4307 | 1.0857 | 1.7440 | 1.7495 | 2.1378 | 2.5199 | 3.2431 | 4.4969 | 4.5539 | 5.2895 | 4.9936 | H7 | 3.8825 | 3.4915 | 4.4307 | 4.7615 | 1.0857 | 1.7440 | 1.7495 | 2.1378 | 2.5199 | 3.2431 | 4.4969 | 4.5539 | 4.9936 | 5.2895 | H8 | 2.7834 | 2.0769 | 3.5127 | 3.5127 | 1.0796 | 1.7495 | 1.7495 | 2.1709 | 3.0859 | 2.7621 | 4.2581 | 4.6754 | 4.7977 | 4.7977 | C9 | 2.5136 | 2.7020 | 3.2153 | 3.2153 | 1.5024 | 2.1378 | 2.1378 | 2.1709 | 1.0781 | 1.3215 | 2.4619 | 2.5909 | 3.1787 | 3.1787 | H10 | 3.4627 | 3.7679 | 4.0799 | 4.0799 | 2.1770 | 2.5199 | 2.5199 | 3.0859 | 1.0781 | 2.0503 | 2.6055 | 2.2684 | 3.3674 | 3.3674 | C11 | 1.5066 | 2.1746 | 2.1397 | 2.1397 | 2.5491 | 3.2431 | 3.2431 | 2.7621 | 1.3215 | 2.0503 | 1.5078 | 2.1582 | 2.1481 | 2.1481 | C12 | 2.5261 | 3.4774 | 2.7732 | 2.7732 | 3.9113 | 4.4969 | 4.4969 | 4.2581 | 2.4619 | 2.6055 | 1.5078 | 1.0816 | 1.0863 | 1.0863 | H13 | 3.4674 | 4.3115 | 3.7659 | 3.7659 | 4.0894 | 4.5539 | 4.5539 | 4.6754 | 2.5909 | 2.2684 | 2.1582 | 1.0816 | 1.7561 | 1.7561 | H14 | 2.7854 | 3.7825 | 2.5908 | 3.1234 | 4.5505 | 5.2895 | 4.9936 | 4.7977 | 3.1787 | 3.3674 | 2.1481 | 1.0863 | 1.7561 | 1.7449 | H15 | 2.7854 | 3.7825 | 3.1234 | 2.5908 | 4.5505 | 4.9936 | 5.2895 | 4.7977 | 3.1787 | 3.3674 | 2.1481 | 1.0863 | 1.7561 | 1.7449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C11 | C9 | 125.319 | C1 | C11 | C12 | 113.863 | |
H2 | C1 | H3 | 107.962 | H2 | C1 | H4 | 107.962 | |
H2 | C1 | C11 | 113.493 | H3 | C1 | H4 | 106.804 | |
H3 | C1 | C11 | 110.182 | H4 | C1 | C11 | 110.182 | |
C5 | C9 | H10 | 114.045 | C5 | C9 | C11 | 128.918 | |
H6 | C5 | H7 | 106.863 | H6 | C5 | H8 | 107.796 | |
H6 | C5 | C9 | 110.348 | H7 | C5 | H8 | 107.796 | |
H7 | C5 | C9 | 110.348 | H8 | C5 | C9 | 113.431 | |
C9 | C11 | C12 | 120.818 | H10 | C9 | C11 | 117.037 | |
C11 | C12 | H13 | 111.866 | C11 | C12 | H14 | 110.760 | |
C11 | C12 | H15 | 110.760 | H13 | C12 | H14 | 108.202 | |
H13 | C12 | H15 | 108.202 | H14 | C12 | H15 | 106.868 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.500 | |||
2 | H | 0.109 | |||
3 | H | 0.131 | |||
4 | H | 0.131 | |||
5 | C | -0.381 | |||
6 | H | 0.125 | |||
7 | H | 0.125 | |||
8 | H | 0.118 | |||
9 | C | -0.199 | |||
10 | H | 0.090 | |||
11 | C | 0.244 | |||
12 | C | -0.363 | |||
13 | H | 0.104 | |||
14 | H | 0.133 | |||
15 | H | 0.133 |
x | y | z | Total | |
---|---|---|---|---|
-0.210 | 0.066 | 0.000 | 0.220 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.003 | -1.018 | 0.000 |
y | -1.018 | 11.136 | 0.000 |
z | 0.000 | 0.000 | 7.092 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |