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 | -234.641854 |
Energy at 298.15K | -234.651448 |
Nuclear repulsion energy | 213.359678 |
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 | 3238 | 3122 | 18.32 | |||
2 | A | 3157 | 3044 | 6.26 | |||
3 | A | 3139 | 3026 | 26.96 | |||
4 | A | 3135 | 3023 | 57.56 | |||
5 | A | 3128 | 3016 | 3.09 | |||
6 | A | 3106 | 2994 | 9.03 | |||
7 | A | 3071 | 2961 | 21.83 | |||
8 | A | 3030 | 2921 | 15.54 | |||
9 | A | 3023 | 2914 | 39.20 | |||
10 | A | 2996 | 2888 | 29.57 | |||
11 | A | 1741 | 1678 | 1.38 | |||
12 | A | 1707 | 1646 | 20.29 | |||
13 | A | 1497 | 1443 | 12.20 | |||
14 | A | 1485 | 1432 | 7.24 | |||
15 | A | 1470 | 1417 | 13.31 | |||
16 | A | 1449 | 1397 | 1.83 | |||
17 | A | 1419 | 1369 | 2.63 | |||
18 | A | 1371 | 1322 | 0.61 | |||
19 | A | 1335 | 1287 | 1.62 | |||
20 | A | 1328 | 1280 | 1.73 | |||
21 | A | 1315 | 1268 | 3.36 | |||
22 | A | 1224 | 1180 | 1.48 | |||
23 | A | 1137 | 1097 | 5.10 | |||
24 | A | 1109 | 1069 | 7.25 | |||
25 | A | 1068 | 1030 | 1.05 | |||
26 | A | 1047 | 1009 | 6.57 | |||
27 | A | 1029 | 992 | 10.35 | |||
28 | A | 1001 | 965 | 38.66 | |||
29 | A | 964 | 929 | 15.35 | |||
30 | A | 941 | 907 | 37.69 | |||
31 | A | 917 | 884 | 1.89 | |||
32 | A | 894 | 862 | 2.66 | |||
33 | A | 779 | 751 | 0.45 | |||
34 | A | 596 | 575 | 5.66 | |||
35 | A | 547 | 527 | 8.90 | |||
36 | A | 465 | 448 | 0.37 | |||
37 | A | 313 | 302 | 0.33 | |||
38 | A | 280 | 270 | 2.25 | |||
39 | A | 212 | 204 | 1.20 | |||
40 | A | 157 | 152 | 0.59 | |||
41 | A | 130 | 126 | 0.07 | |||
42 | A | 76 | 74 | 0.38 |
A | B | C |
---|---|---|
0.28383 | 0.05549 | 0.04920 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.787 | 0.472 | 0.021 |
H2 | 3.039 | 1.235 | -0.727 |
H3 | 2.706 | 0.966 | 0.995 |
H4 | 3.636 | -0.222 | 0.061 |
C5 | 1.516 | -0.244 | -0.341 |
H6 | 1.514 | -0.761 | -1.303 |
C7 | 0.414 | -0.294 | 0.415 |
H8 | 0.408 | 0.226 | 1.375 |
C9 | -0.848 | -1.033 | 0.058 |
H10 | -0.702 | -1.585 | -0.882 |
H11 | -1.044 | -1.804 | 0.819 |
C12 | -2.093 | -0.181 | -0.065 |
H13 | -3.025 | -0.742 | -0.150 |
C14 | -2.142 | 1.154 | -0.086 |
H15 | -3.088 | 1.679 | -0.184 |
H16 | -1.245 | 1.763 | -0.013 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0976 | 1.0948 | 1.0976 | 1.5029 | 2.2125 | 2.5247 | 2.7480 | 3.9339 | 4.1494 | 4.5269 | 4.9240 | 5.9393 | 4.9771 | 6.0007 | 4.2337 | H2 | 1.0976 | 1.7747 | 1.7606 | 2.1573 | 2.5771 | 3.2455 | 3.5152 | 4.5676 | 4.6868 | 5.3193 | 5.3646 | 6.4036 | 5.2214 | 6.1668 | 4.3755 | H3 | 1.0948 | 1.7747 | 1.7741 | 2.1599 | 3.1120 | 2.6794 | 2.4440 | 4.1836 | 4.6523 | 4.6654 | 5.0470 | 6.0885 | 4.9711 | 5.9556 | 4.1553 | H4 | 1.0976 | 1.7606 | 1.7741 | 2.1576 | 2.5796 | 3.2424 | 3.5138 | 4.5562 | 4.6435 | 4.9977 | 5.7303 | 6.6841 | 5.9416 | 6.9916 | 5.2698 | C5 | 1.5029 | 2.1573 | 2.1599 | 2.1576 | 1.0919 | 1.3378 | 2.0960 | 2.5237 | 2.6476 | 3.2147 | 3.6201 | 4.5720 | 3.9247 | 4.9919 | 3.4294 | H6 | 2.2125 | 2.5771 | 3.1120 | 2.5796 | 1.0919 | 2.0926 | 3.0604 | 2.7387 | 2.4006 | 3.4830 | 3.8568 | 4.6824 | 4.3029 | 5.3274 | 3.9556 | C7 | 2.5247 | 3.2455 | 2.6794 | 3.2424 | 1.3378 | 2.0926 | 1.0916 | 1.5047 | 2.1432 | 2.1374 | 2.5546 | 3.5130 | 2.9799 | 4.0635 | 2.6769 | H8 | 2.7480 | 3.5152 | 2.4440 | 3.5138 | 2.0960 | 3.0604 | 1.0916 | 2.2127 | 3.0992 | 2.5571 | 2.9143 | 3.8787 | 3.0816 | 4.0938 | 2.6492 | C9 | 3.9339 | 4.5676 | 4.1836 | 4.5562 | 2.5237 | 2.7387 | 1.5047 | 2.2127 | 1.0999 | 1.1015 | 1.5137 | 2.2062 | 2.5454 | 3.5261 | 2.8248 | H10 | 4.1494 | 4.6868 | 4.6523 | 4.6435 | 2.6476 | 2.4006 | 2.1432 | 3.0992 | 1.0999 | 1.7495 | 2.1385 | 2.5773 | 3.1954 | 4.1032 | 3.5013 | H11 | 4.5269 | 5.3193 | 4.6654 | 4.9977 | 3.2147 | 3.4830 | 2.1374 | 2.5571 | 1.1015 | 1.7495 | 2.1253 | 2.4479 | 3.2828 | 4.1617 | 3.6684 | C12 | 4.9240 | 5.3646 | 5.0470 | 5.7303 | 3.6201 | 3.8568 | 2.5546 | 2.9143 | 1.5137 | 2.1385 | 2.1253 | 1.0907 | 1.3363 | 2.1133 | 2.1215 | H13 | 5.9393 | 6.4036 | 6.0885 | 6.6841 | 4.5720 | 4.6824 | 3.5130 | 3.8787 | 2.2062 | 2.5773 | 2.4479 | 1.0907 | 2.0921 | 2.4224 | 3.0755 | C14 | 4.9771 | 5.2214 | 4.9711 | 5.9416 | 3.9247 | 4.3029 | 2.9799 | 3.0816 | 2.5454 | 3.1954 | 3.2828 | 1.3363 | 2.0921 | 1.0861 | 1.0866 | H15 | 6.0007 | 6.1668 | 5.9556 | 6.9916 | 4.9919 | 5.3274 | 4.0635 | 4.0938 | 3.5261 | 4.1032 | 4.1617 | 2.1133 | 2.4224 | 1.0861 | 1.8522 | H16 | 4.2337 | 4.3755 | 4.1553 | 5.2698 | 3.4294 | 3.9556 | 2.6769 | 2.6492 | 2.8248 | 3.5013 | 3.6684 | 2.1215 | 3.0755 | 1.0866 | 1.8522 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 116.106 | C1 | C5 | C7 | 125.331 | |
H2 | C1 | H3 | 108.096 | H2 | C1 | H4 | 106.642 | |
H2 | C1 | C5 | 111.156 | H3 | C1 | H4 | 108.034 | |
H3 | C1 | C5 | 111.535 | H4 | C1 | C5 | 111.177 | |
C5 | C7 | H8 | 118.907 | C5 | C7 | C9 | 125.097 | |
H6 | C5 | C7 | 118.563 | C7 | C9 | H10 | 109.765 | |
C7 | C9 | H11 | 109.211 | C7 | C9 | C12 | 115.631 | |
H8 | C7 | C9 | 115.994 | C9 | C12 | H13 | 114.832 | |
C9 | C12 | C14 | 126.427 | H10 | C9 | H11 | 105.258 | |
H10 | C9 | C12 | 108.784 | H11 | C9 | C12 | 107.672 | |
C12 | C14 | H15 | 121.129 | C12 | C14 | H16 | 121.897 | |
H13 | C12 | C14 | 118.739 | H15 | C14 | H16 | 116.973 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.680 | -0.193 | ||
2 | H | 0.156 | 0.073 | ||
3 | H | 0.149 | 0.067 | ||
4 | H | 0.155 | 0.062 | ||
5 | C | -0.007 | -0.064 | ||
6 | H | 0.118 | 0.109 | ||
7 | C | 0.149 | -0.283 | ||
8 | H | 0.120 | 0.161 | ||
9 | C | -0.470 | 0.071 | ||
10 | H | 0.148 | 0.031 | ||
11 | H | 0.153 | 0.028 | ||
12 | C | -0.011 | -0.006 | ||
13 | H | 0.122 | 0.077 | ||
14 | C | -0.367 | -0.516 | ||
15 | H | 0.129 | 0.185 | ||
16 | H | 0.136 | 0.196 |
x | y | z | Total | |
---|---|---|---|---|
0.363 | -0.323 | -0.054 | 0.489 | |
CHELPG | ||||
AIM | ||||
ESP | 0.343 | -0.317 | -0.036 | 0.469 |
|
|
|
x | y | z | |
---|---|---|---|
x | 13.455 | 0.115 | -0.824 |
y | 0.115 | 10.807 | 0.114 |
z | -0.824 | 0.114 | 8.716 |
<r2> | 238.378 |
---|---|
(<r2>)1/2 | 15.440 |