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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -233.103861 |
Energy at 298.15K | -233.115146 |
HF Energy | -233.103861 |
Nuclear repulsion energy | 234.551603 |
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 | 3317 | 3007 | 21.73 | |||
2 | A | 3231 | 2929 | 32.91 | |||
3 | A | 3222 | 2920 | 72.07 | |||
4 | A | 3193 | 2894 | 80.05 | |||
5 | A | 3189 | 2891 | 28.72 | |||
6 | A | 3179 | 2881 | 51.06 | |||
7 | A | 3167 | 2871 | 9.48 | |||
8 | A | 3150 | 2855 | 54.92 | |||
9 | A | 3141 | 2847 | 66.57 | |||
10 | A | 3137 | 2843 | 39.72 | |||
11 | A | 1860 | 1686 | 5.46 | |||
12 | A | 1636 | 1483 | 0.67 | |||
13 | A | 1615 | 1464 | 0.83 | |||
14 | A | 1606 | 1456 | 6.48 | |||
15 | A | 1605 | 1455 | 1.20 | |||
16 | A | 1598 | 1448 | 7.55 | |||
17 | A | 1540 | 1396 | 1.07 | |||
18 | A | 1485 | 1346 | 2.02 | |||
19 | A | 1458 | 1321 | 1.48 | |||
20 | A | 1444 | 1309 | 2.93 | |||
21 | A | 1401 | 1269 | 1.08 | |||
22 | A | 1355 | 1228 | 0.72 | |||
23 | A | 1339 | 1214 | 1.92 | |||
24 | A | 1263 | 1145 | 2.39 | |||
25 | A | 1251 | 1134 | 0.41 | |||
26 | A | 1188 | 1077 | 3.89 | |||
27 | A | 1126 | 1021 | 6.37 | |||
28 | A | 1108 | 1004 | 3.72 | |||
29 | A | 1101 | 998 | 2.13 | |||
30 | A | 1001 | 907 | 2.45 | |||
31 | A | 978 | 886 | 0.17 | |||
32 | A | 966 | 876 | 2.73 | |||
33 | A | 934 | 846 | 1.60 | |||
34 | A | 913 | 828 | 12.13 | |||
35 | A | 869 | 787 | 3.62 | |||
36 | A | 706 | 640 | 0.98 | |||
37 | A | 615 | 558 | 0.03 | |||
38 | A | 483 | 438 | 4.48 | |||
39 | A | 343 | 311 | 0.66 | |||
40 | A | 262 | 237 | 2.58 | |||
41 | A | 196 | 177 | 0.56 | |||
42 | A | 143 | 129 | 0.03 |
A | B | C |
---|---|---|
0.23543 | 0.10193 | 0.07552 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.751 | 0.072 | 0.000 |
H2 | -0.363 | 2.148 | -0.075 |
C3 | 0.011 | 1.143 | -0.022 |
H4 | -2.637 | -0.455 | 0.851 |
H5 | -2.588 | -0.562 | -0.889 |
H6 | -2.675 | 1.011 | -0.114 |
C7 | -2.243 | 0.022 | -0.041 |
H8 | -0.009 | -1.584 | 1.137 |
H9 | -0.235 | -1.967 | -0.545 |
C10 | 0.084 | -1.181 | 0.131 |
H11 | 1.741 | -0.879 | -1.206 |
H12 | 2.265 | -1.210 | 0.424 |
C13 | 1.514 | -0.698 | -0.163 |
H14 | 1.851 | 1.070 | 1.079 |
H15 | 2.090 | 1.367 | -0.618 |
C16 | 1.478 | 0.819 | 0.089 |
C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1135 | 1.3150 | 2.1355 | 2.1373 | 2.1442 | 1.4942 | 2.1404 | 2.1723 | 1.5107 | 2.9271 | 3.3037 | 2.3971 | 2.9877 | 3.1828 | 2.3521 | H2 | 2.1135 | 1.0733 | 3.5782 | 3.5998 | 2.5764 | 2.8385 | 3.9392 | 4.1436 | 3.3648 | 3.8558 | 4.2926 | 3.4103 | 2.7188 | 2.6310 | 2.2759 | C3 | 1.3150 | 1.0733 | 3.2140 | 3.2272 | 2.6906 | 2.5181 | 2.9630 | 3.1634 | 2.3301 | 2.9125 | 3.2885 | 2.3809 | 2.1451 | 2.1742 | 1.5060 | H4 | 2.1355 | 3.5782 | 3.2140 | 1.7436 | 1.7555 | 1.0857 | 2.8750 | 3.1633 | 2.9073 | 4.8563 | 4.9783 | 4.2799 | 4.7453 | 5.2749 | 4.3746 | H5 | 2.1373 | 3.5998 | 3.2272 | 1.7436 | 1.7558 | 1.0853 | 3.4347 | 2.7617 | 2.9260 | 4.3525 | 5.0690 | 4.1675 | 5.1222 | 5.0675 | 4.4039 | H6 | 2.1442 | 2.5764 | 2.6906 | 1.7555 | 1.7558 | 1.0816 | 3.9248 | 3.8737 | 3.5320 | 4.9258 | 5.4425 | 4.5239 | 4.6802 | 4.8045 | 4.1617 | C7 | 1.4942 | 2.8385 | 2.5181 | 1.0857 | 1.0853 | 1.0816 | 2.9932 | 2.8709 | 2.6255 | 4.2480 | 4.6967 | 3.8273 | 4.3720 | 4.5739 | 3.8078 | H8 | 2.1404 | 3.9392 | 2.9630 | 2.8750 | 3.4347 | 3.9248 | 2.9932 | 1.7396 | 1.0876 | 3.0078 | 2.4118 | 2.1886 | 3.2408 | 4.0237 | 3.0135 | H9 | 2.1723 | 4.1436 | 3.1634 | 3.1633 | 2.7617 | 3.8737 | 2.8709 | 1.7396 | 1.0848 | 2.3511 | 2.7865 | 2.1940 | 4.0263 | 4.0654 | 3.3316 | C10 | 1.5107 | 3.3648 | 2.3301 | 2.9073 | 2.9260 | 3.5320 | 2.6255 | 1.0876 | 1.0848 | 2.1503 | 2.2007 | 1.5369 | 3.0142 | 3.3279 | 2.4380 | H11 | 2.9271 | 3.8558 | 2.9125 | 4.8563 | 4.3525 | 4.9258 | 4.2480 | 3.0078 | 2.3511 | 2.1503 | 1.7441 | 1.0827 | 3.0049 | 2.3473 | 2.1516 | H12 | 3.3037 | 4.2926 | 3.2885 | 4.9783 | 5.0690 | 5.4425 | 4.6967 | 2.4118 | 2.7865 | 2.2007 | 1.7441 | 1.0820 | 2.4076 | 2.7849 | 2.2019 | C13 | 2.3971 | 3.4103 | 2.3809 | 4.2799 | 4.1675 | 4.5239 | 3.8273 | 2.1886 | 2.1940 | 1.5369 | 1.0827 | 1.0820 | 2.1870 | 2.1920 | 1.5389 | H14 | 2.9877 | 2.7188 | 2.1451 | 4.7453 | 5.1222 | 4.6802 | 4.3720 | 3.2408 | 4.0263 | 3.0142 | 3.0049 | 2.4076 | 2.1870 | 1.7393 | 1.0871 | H15 | 3.1828 | 2.6310 | 2.1742 | 5.2749 | 5.0675 | 4.8045 | 4.5739 | 4.0237 | 4.0654 | 3.3279 | 2.3473 | 2.7849 | 2.1920 | 1.7393 | 1.0839 | C16 | 2.3521 | 2.2759 | 1.5060 | 4.3746 | 4.4039 | 4.1617 | 3.8078 | 3.0135 | 3.3316 | 2.4380 | 2.1516 | 2.2019 | 1.5389 | 1.0871 | 1.0839 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H2 | 124.180 | C1 | C3 | C16 | 112.804 | |
C1 | C7 | H4 | 110.740 | C1 | C7 | H5 | 110.913 | |
C1 | C7 | H6 | 111.702 | C1 | C10 | H8 | 109.856 | |
C1 | C10 | H9 | 112.612 | C1 | C10 | C13 | 103.727 | |
H2 | C3 | C16 | 122.975 | C3 | C1 | C7 | 127.255 | |
C3 | C1 | C10 | 110.913 | C3 | C16 | C13 | 102.871 | |
C3 | C16 | H14 | 110.588 | C3 | C16 | H15 | 113.164 | |
H4 | C7 | H5 | 106.867 | H4 | C7 | H6 | 108.192 | |
H5 | C7 | H6 | 108.249 | C7 | C1 | C10 | 121.796 | |
H8 | C10 | H9 | 106.406 | H8 | C10 | C13 | 111.859 | |
H9 | C10 | C13 | 112.480 | C10 | C13 | H11 | 109.105 | |
C10 | C13 | H12 | 113.200 | C10 | C13 | C16 | 104.868 | |
H11 | C13 | H12 | 107.349 | H11 | C13 | C16 | 109.073 | |
H12 | C13 | C16 | 113.159 | C13 | C16 | H14 | 111.622 | |
C13 | C16 | H15 | 112.231 | H14 | C16 | H15 | 106.479 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.062 | |||
2 | H | 0.069 | |||
3 | C | -0.139 | |||
4 | H | 0.060 | |||
5 | H | 0.064 | |||
6 | H | 0.069 | |||
7 | C | -0.190 | |||
8 | H | 0.042 | |||
9 | H | 0.044 | |||
10 | C | -0.020 | |||
11 | H | 0.042 | |||
12 | H | 0.049 | |||
13 | C | -0.100 | |||
14 | H | 0.038 | |||
15 | H | 0.043 | |||
16 | C | -0.009 |
x | y | z | Total | |
---|---|---|---|---|
-0.126 | -0.214 | 0.071 | 0.259 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.158 | 0.904 | 0.017 |
y | 0.904 | 10.398 | -0.061 |
z | 0.017 | -0.061 | 7.782 |
<r2> | 169.401 |
---|---|
(<r2>)1/2 | 13.015 |