Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -234.454757 |
Energy at 298.15K | -234.465703 |
HF Energy | -234.454757 |
Nuclear repulsion energy | 234.430254 |
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 | 3190 | 3066 | 16.82 | |||
2 | A | 3126 | 3004 | 20.77 | |||
3 | A | 3115 | 2994 | 38.37 | |||
4 | A | 3078 | 2958 | 17.26 | |||
5 | A | 3076 | 2956 | 55.95 | |||
6 | A | 3065 | 2946 | 34.40 | |||
7 | A | 3055 | 2936 | 7.30 | |||
8 | A | 3029 | 2911 | 39.56 | |||
9 | A | 3015 | 2898 | 52.21 | |||
10 | A | 3012 | 2895 | 33.92 | |||
11 | A | 1737 | 1670 | 3.79 | |||
12 | A | 1502 | 1443 | 2.18 | |||
13 | A | 1483 | 1426 | 8.92 | |||
14 | A | 1480 | 1423 | 1.81 | |||
15 | A | 1476 | 1418 | 1.01 | |||
16 | A | 1472 | 1415 | 9.17 | |||
17 | A | 1409 | 1354 | 3.66 | |||
18 | A | 1368 | 1315 | 1.57 | |||
19 | A | 1333 | 1281 | 1.92 | |||
20 | A | 1325 | 1273 | 1.49 | |||
21 | A | 1285 | 1235 | 1.78 | |||
22 | A | 1256 | 1208 | 0.95 | |||
23 | A | 1233 | 1185 | 1.41 | |||
24 | A | 1180 | 1134 | 0.65 | |||
25 | A | 1157 | 1112 | 1.47 | |||
26 | A | 1088 | 1045 | 0.88 | |||
27 | A | 1053 | 1012 | 2.64 | |||
28 | A | 1028 | 988 | 7.30 | |||
29 | A | 1022 | 983 | 6.20 | |||
30 | A | 950 | 913 | 2.07 | |||
31 | A | 928 | 892 | 0.93 | |||
32 | A | 906 | 871 | 0.28 | |||
33 | A | 885 | 851 | 0.49 | |||
34 | A | 839 | 806 | 6.18 | |||
35 | A | 809 | 777 | 8.69 | |||
36 | A | 656 | 631 | 1.60 | |||
37 | A | 583 | 561 | 0.09 | |||
38 | A | 447 | 429 | 3.98 | |||
39 | A | 318 | 305 | 0.66 | |||
40 | A | 244 | 234 | 2.41 | |||
41 | A | 182 | 175 | 0.67 | |||
42 | A | 137 | 131 | 0.06 |
A | B | C |
---|---|---|
0.23489 | 0.10223 | 0.07574 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.743 | -0.041 | -0.034 |
H2 | 0.355 | -2.118 | -0.228 |
C3 | -0.031 | -1.131 | -0.104 |
H4 | 2.618 | -0.621 | 0.827 |
H5 | 2.626 | 0.981 | 0.103 |
H6 | 2.653 | -0.447 | -0.926 |
C7 | 2.234 | -0.030 | -0.008 |
H8 | 0.023 | 1.558 | 1.157 |
H9 | 0.190 | 1.977 | -0.564 |
C10 | -0.085 | 1.180 | 0.131 |
H11 | -1.612 | 0.728 | -1.273 |
H12 | -2.320 | 1.268 | 0.253 |
C13 | -1.513 | 0.679 | -0.186 |
H14 | -1.663 | -0.960 | 1.237 |
H15 | -2.177 | -1.416 | -0.401 |
C16 | -1.463 | -0.816 | 0.169 |
C1 | H2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1220 | 1.3386 | 2.1429 | 2.1474 | 2.1466 | 1.4917 | 2.1192 | 2.1586 | 1.4848 | 2.7700 | 3.3431 | 2.3728 | 2.8713 | 3.2483 | 2.3471 | H2 | 2.1220 | 1.0672 | 2.9111 | 3.8568 | 2.9258 | 2.8175 | 3.9421 | 4.1121 | 3.3470 | 3.6139 | 4.3420 | 3.3637 | 2.7492 | 2.6331 | 2.2716 | C3 | 1.3386 | 1.0672 | 2.8535 | 3.4009 | 2.8891 | 2.5203 | 2.9701 | 3.1495 | 2.3238 | 2.7058 | 3.3349 | 2.3407 | 2.1186 | 2.1851 | 1.4917 | H4 | 2.1429 | 2.9111 | 2.8535 | 1.7578 | 1.7615 | 1.0922 | 3.4042 | 3.8185 | 3.3220 | 4.9112 | 5.3178 | 4.4473 | 4.3132 | 5.0129 | 4.1384 | H5 | 2.1474 | 3.8568 | 3.4009 | 1.7578 | 1.7603 | 1.0907 | 2.8667 | 2.7159 | 2.7192 | 4.4636 | 4.9569 | 4.1603 | 4.8421 | 5.3920 | 4.4675 | H6 | 2.1466 | 2.9258 | 2.8891 | 1.7615 | 1.7603 | 1.0910 | 3.9076 | 3.4744 | 3.3558 | 4.4373 | 5.3905 | 4.3779 | 4.8540 | 4.9540 | 4.2752 | C7 | 1.4917 | 2.8175 | 2.5203 | 1.0922 | 1.0907 | 1.0910 | 2.9612 | 2.9189 | 2.6204 | 4.1194 | 4.7429 | 3.8179 | 4.1951 | 4.6405 | 3.7843 | H8 | 2.1192 | 3.9421 | 2.9701 | 3.4042 | 2.8667 | 3.9076 | 2.9612 | 1.7790 | 1.0980 | 3.0440 | 2.5279 | 2.2216 | 3.0309 | 4.0140 | 2.9697 | H9 | 2.1586 | 4.1121 | 3.1495 | 3.8185 | 2.7159 | 3.4744 | 2.9189 | 1.7790 | 1.0927 | 2.3039 | 2.7327 | 2.1736 | 3.9113 | 4.1400 | 3.3269 | C10 | 1.4848 | 3.3470 | 2.3238 | 3.3220 | 2.7192 | 3.3558 | 2.6204 | 1.0980 | 1.0927 | 2.1230 | 2.2396 | 1.5458 | 2.8791 | 3.3764 | 2.4257 | H11 | 2.7700 | 3.6139 | 2.7058 | 4.9112 | 4.4636 | 4.4373 | 4.1194 | 3.0440 | 2.3039 | 2.1230 | 1.7668 | 1.0919 | 3.0247 | 2.3824 | 2.1174 | H12 | 3.3431 | 4.3420 | 3.3349 | 5.3178 | 4.9569 | 5.3905 | 4.7429 | 2.5279 | 2.7327 | 2.2396 | 1.7668 | 1.0916 | 2.5225 | 2.7666 | 2.2546 | C13 | 2.3728 | 3.3637 | 2.3407 | 4.4473 | 4.1603 | 4.3779 | 3.8179 | 2.2216 | 2.1736 | 1.5458 | 1.0919 | 1.0916 | 2.1758 | 2.2085 | 1.5373 | H14 | 2.8713 | 2.7492 | 2.1186 | 4.3132 | 4.8421 | 4.8540 | 4.1951 | 3.0309 | 3.9113 | 2.8791 | 3.0247 | 2.5225 | 2.1758 | 1.7764 | 1.0958 | H15 | 3.2483 | 2.6331 | 2.1851 | 5.0129 | 5.3920 | 4.9540 | 4.6405 | 4.0140 | 4.1400 | 3.3764 | 2.3824 | 2.7666 | 2.2085 | 1.7764 | 1.0930 | C16 | 2.3471 | 2.2716 | 1.4917 | 4.1384 | 4.4675 | 4.2752 | 3.7843 | 2.9697 | 3.3269 | 2.4257 | 2.1174 | 2.2546 | 1.5373 | 1.0958 | 1.0930 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H2 | 123.379 | C1 | C3 | C16 | 111.930 | |
C1 | C7 | H4 | 111.119 | C1 | C7 | H5 | 111.573 | |
C1 | C7 | H6 | 111.497 | C1 | C10 | H8 | 109.356 | |
C1 | C10 | H9 | 112.863 | C1 | C10 | C13 | 103.038 | |
H2 | C3 | C16 | 124.335 | C3 | C1 | C7 | 125.780 | |
C3 | C1 | C10 | 110.673 | C3 | C16 | C13 | 101.191 | |
C3 | C16 | H14 | 108.959 | C3 | C16 | H15 | 114.546 | |
H4 | C7 | H5 | 107.276 | H4 | C7 | H6 | 107.580 | |
H5 | C7 | H6 | 107.582 | C7 | C1 | C10 | 123.370 | |
H8 | C10 | H9 | 108.596 | H8 | C10 | C13 | 113.252 | |
H9 | C10 | C13 | 109.739 | C10 | C13 | H11 | 105.910 | |
C10 | C13 | H12 | 115.152 | C10 | C13 | C16 | 103.769 | |
H11 | C13 | H12 | 108.021 | H11 | C13 | C16 | 106.040 | |
H12 | C13 | C16 | 117.082 | C13 | C16 | H14 | 110.322 | |
C13 | C16 | H15 | 113.120 | H14 | C16 | H15 | 108.500 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.037 | |||
2 | H | 0.107 | |||
3 | C | -0.202 | |||
4 | H | 0.094 | |||
5 | H | 0.097 | |||
6 | H | 0.096 | |||
7 | C | -0.276 | |||
8 | H | 0.083 | |||
9 | H | 0.082 | |||
10 | C | -0.154 | |||
11 | H | 0.088 | |||
12 | H | 0.087 | |||
13 | C | -0.172 | |||
14 | H | 0.084 | |||
15 | H | 0.085 | |||
16 | C | -0.136 |
x | y | z | Total | |
---|---|---|---|---|
0.145 | 0.208 | 0.066 | 0.262 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.859 | 0.822 | -0.051 |
y | 0.822 | 10.726 | 0.084 |
z | -0.051 | 0.084 | 7.826 |
<r2> | 169.011 |
---|---|
(<r2>)1/2 | 13.000 |