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 | -233.092298 |
Energy at 298.15K | -233.103591 |
Nuclear repulsion energy | 234.520277 |
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 | 3313 | 3010 | 21.07 | |||
2 | A | 3227 | 2932 | 32.64 | |||
3 | A | 3216 | 2922 | 70.63 | |||
4 | A | 3188 | 2896 | 78.93 | |||
5 | A | 3185 | 2894 | 26.02 | |||
6 | A | 3174 | 2884 | 51.07 | |||
7 | A | 3162 | 2873 | 9.01 | |||
8 | A | 3146 | 2858 | 53.52 | |||
9 | A | 3137 | 2850 | 64.85 | |||
10 | A | 3132 | 2846 | 39.01 | |||
11 | A | 1856 | 1686 | 5.75 | |||
12 | A | 1636 | 1486 | 0.83 | |||
13 | A | 1614 | 1467 | 1.05 | |||
14 | A | 1606 | 1459 | 7.08 | |||
15 | A | 1605 | 1458 | 1.03 | |||
16 | A | 1598 | 1452 | 7.63 | |||
17 | A | 1540 | 1399 | 1.13 | |||
18 | A | 1484 | 1348 | 1.98 | |||
19 | A | 1457 | 1324 | 1.41 | |||
20 | A | 1444 | 1312 | 3.00 | |||
21 | A | 1399 | 1271 | 1.13 | |||
22 | A | 1354 | 1230 | 0.73 | |||
23 | A | 1338 | 1215 | 2.04 | |||
24 | A | 1262 | 1146 | 2.36 | |||
25 | A | 1250 | 1136 | 0.40 | |||
26 | A | 1186 | 1077 | 3.89 | |||
27 | A | 1125 | 1022 | 6.49 | |||
28 | A | 1107 | 1006 | 4.03 | |||
29 | A | 1101 | 1000 | 2.03 | |||
30 | A | 1000 | 909 | 2.47 | |||
31 | A | 977 | 888 | 0.23 | |||
32 | A | 966 | 877 | 2.60 | |||
33 | A | 934 | 848 | 1.63 | |||
34 | A | 912 | 829 | 12.58 | |||
35 | A | 868 | 789 | 3.61 | |||
36 | A | 703 | 639 | 0.96 | |||
37 | A | 614 | 558 | 0.03 | |||
38 | A | 482 | 438 | 4.77 | |||
39 | A | 342 | 311 | 0.66 | |||
40 | A | 262 | 238 | 2.69 | |||
41 | A | 196 | 178 | 0.64 | |||
42 | A | 145 | 132 | 0.03 |
A | B | C |
---|---|---|
0.23535 | 0.10190 | 0.07552 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.750 | 0.075 | -0.001 |
H2 | -0.350 | 2.155 | -0.070 |
C3 | 0.017 | 1.146 | -0.022 |
H4 | -2.638 | -0.455 | 0.852 |
H5 | -2.592 | -0.552 | -0.890 |
H6 | -2.674 | 1.018 | -0.105 |
C7 | -2.245 | 0.026 | -0.039 |
H8 | -0.028 | -1.600 | 1.125 |
H9 | -0.243 | -1.960 | -0.565 |
C10 | 0.076 | -1.185 | 0.125 |
H11 | 1.758 | -0.898 | -1.193 |
H12 | 2.251 | -1.212 | 0.451 |
C13 | 1.512 | -0.704 | -0.155 |
H14 | 1.864 | 1.080 | 1.071 |
H15 | 2.091 | 1.359 | -0.633 |
C16 | 1.484 | 0.819 | 0.085 |
C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1199 | 1.3178 | 2.1379 | 2.1389 | 2.1451 | 1.4965 | 2.1435 | 2.1717 | 1.5119 | 2.9426 | 3.2969 | 2.3979 | 2.9985 | 3.1812 | 2.3566 | H2 | 2.1199 | 1.0749 | 3.5911 | 3.6092 | 2.5874 | 2.8504 | 3.9539 | 4.1466 | 3.3732 | 3.8767 | 4.2871 | 3.4139 | 2.7131 | 2.6290 | 2.2750 | C3 | 1.3178 | 1.0749 | 3.2207 | 3.2313 | 2.6951 | 2.5241 | 2.9763 | 3.1641 | 2.3366 | 2.9294 | 3.2831 | 2.3831 | 2.1471 | 2.1728 | 1.5073 | H4 | 2.1379 | 3.5911 | 3.2207 | 1.7455 | 1.7568 | 1.0861 | 2.8630 | 3.1637 | 2.9029 | 4.8684 | 4.9633 | 4.2776 | 4.7608 | 5.2777 | 4.3816 | H5 | 2.1389 | 3.6092 | 3.2313 | 1.7455 | 1.7572 | 1.0857 | 3.4260 | 2.7586 | 2.9242 | 4.3746 | 5.0688 | 4.1724 | 5.1341 | 5.0641 | 4.4096 | H6 | 2.1451 | 2.5874 | 2.6951 | 1.7568 | 1.7572 | 1.0822 | 3.9203 | 3.8721 | 3.5313 | 4.9498 | 5.4351 | 4.5271 | 4.6880 | 4.8063 | 4.1673 | C7 | 1.4965 | 2.8504 | 2.5241 | 1.0861 | 1.0857 | 1.0822 | 2.9865 | 2.8696 | 2.6239 | 4.2680 | 4.6898 | 3.8299 | 4.3847 | 4.5751 | 3.8148 | H8 | 2.1435 | 3.9539 | 2.9763 | 2.8630 | 3.4260 | 3.9203 | 2.9865 | 1.7416 | 1.0881 | 3.0091 | 2.4078 | 2.1938 | 3.2799 | 4.0413 | 3.0357 | H9 | 2.1717 | 4.1466 | 3.1641 | 3.1637 | 2.7586 | 3.8721 | 2.8696 | 1.7416 | 1.0853 | 2.3508 | 2.7948 | 2.1965 | 4.0436 | 4.0576 | 3.3357 | C10 | 1.5119 | 3.3732 | 2.3366 | 2.9029 | 2.9242 | 3.5313 | 2.6239 | 1.0881 | 1.0853 | 2.1557 | 2.1995 | 1.5400 | 3.0361 | 3.3322 | 2.4493 | H11 | 2.9426 | 3.8767 | 2.9294 | 4.8684 | 4.3746 | 4.9498 | 4.2680 | 3.0091 | 2.3508 | 2.1557 | 1.7445 | 1.0835 | 3.0070 | 2.3484 | 2.1576 | H12 | 3.2969 | 4.2871 | 3.2831 | 4.9633 | 5.0688 | 5.4351 | 4.6898 | 2.4078 | 2.7948 | 2.1995 | 1.7445 | 1.0824 | 2.4052 | 2.7947 | 2.2015 | C13 | 2.3979 | 3.4139 | 2.3831 | 4.2776 | 4.1724 | 4.5271 | 3.8299 | 2.1938 | 2.1965 | 1.5400 | 1.0835 | 1.0824 | 2.1927 | 2.1952 | 1.5423 | H14 | 2.9985 | 2.7131 | 2.1471 | 4.7608 | 5.1341 | 4.6880 | 4.3847 | 3.2799 | 4.0436 | 3.0361 | 3.0070 | 2.4052 | 2.1927 | 1.7413 | 1.0874 | H15 | 3.1812 | 2.6290 | 2.1728 | 5.2777 | 5.0641 | 4.8063 | 4.5751 | 4.0413 | 4.0576 | 3.3322 | 2.3484 | 2.7947 | 2.1952 | 1.7413 | 1.0845 | C16 | 2.3566 | 2.2750 | 1.5073 | 4.3816 | 4.4096 | 4.1673 | 3.8148 | 3.0357 | 3.3357 | 2.4493 | 2.1576 | 2.2015 | 1.5423 | 1.0874 | 1.0845 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H2 | 124.430 | C1 | C3 | C16 | 112.880 | |
C1 | C7 | H4 | 110.748 | C1 | C7 | H5 | 110.851 | |
C1 | C7 | H6 | 111.575 | C1 | C10 | H8 | 109.989 | |
C1 | C10 | H9 | 112.433 | C1 | C10 | C13 | 103.563 | |
H2 | C3 | C16 | 122.646 | C3 | C1 | C7 | 127.393 | |
C3 | C1 | C10 | 111.140 | C3 | C16 | C13 | 102.779 | |
C3 | C16 | H14 | 110.640 | C3 | C16 | H15 | 112.915 | |
H4 | C7 | H5 | 106.972 | H4 | C7 | H6 | 108.234 | |
H5 | C7 | H6 | 108.297 | C7 | C1 | C10 | 121.429 | |
H8 | C10 | H9 | 106.507 | H8 | C10 | C13 | 112.028 | |
H9 | C10 | C13 | 112.420 | C10 | C13 | H11 | 109.272 | |
C10 | C13 | H12 | 112.848 | C10 | C13 | C16 | 105.241 | |
H11 | C13 | H12 | 107.308 | H11 | C13 | C16 | 109.263 | |
H12 | C13 | C16 | 112.854 | C13 | C16 | H14 | 111.818 | |
C13 | C16 | H15 | 112.209 | H14 | C16 | H15 | 106.592 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.218 | |||
2 | H | 0.100 | |||
3 | C | -0.225 | |||
4 | H | 0.128 | |||
5 | H | 0.134 | |||
6 | H | 0.108 | |||
7 | C | -0.331 | |||
8 | H | 0.131 | |||
9 | H | 0.115 | |||
10 | C | -0.275 | |||
11 | H | 0.133 | |||
12 | H | 0.113 | |||
13 | C | -0.208 | |||
14 | H | 0.131 | |||
15 | H | 0.114 | |||
16 | C | -0.386 |
x | y | z | Total | |
---|---|---|---|---|
-0.124 | -0.223 | 0.076 | 0.266 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.281 | 0.854 | 0.007 |
y | 0.854 | 10.467 | -0.060 |
z | 0.007 | -0.060 | 7.949 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |