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 | -195.218759 |
Energy at 298.15K | -195.229107 |
HF Energy | -195.218759 |
Nuclear repulsion energy | 171.867968 |
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 | 3288 | 2981 | 59.94 | |||
2 | A | 3261 | 2955 | 19.40 | |||
3 | A | 3256 | 2951 | 25.48 | |||
4 | A | 3227 | 2925 | 40.90 | |||
5 | A | 3218 | 2917 | 54.08 | |||
6 | A | 3204 | 2904 | 12.69 | |||
7 | A | 3193 | 2894 | 31.69 | |||
8 | A | 3157 | 2861 | 7.14 | |||
9 | A | 3156 | 2861 | 68.95 | |||
10 | A | 3148 | 2853 | 36.54 | |||
11 | A | 1869 | 1694 | 3.34 | |||
12 | A | 1625 | 1473 | 6.17 | |||
13 | A | 1613 | 1462 | 4.74 | |||
14 | A | 1612 | 1461 | 2.65 | |||
15 | A | 1604 | 1454 | 4.56 | |||
16 | A | 1601 | 1451 | 3.76 | |||
17 | A | 1564 | 1417 | 3.85 | |||
18 | A | 1532 | 1389 | 1.71 | |||
19 | A | 1530 | 1387 | 1.48 | |||
20 | A | 1457 | 1321 | 10.02 | |||
21 | A | 1404 | 1272 | 0.06 | |||
22 | A | 1382 | 1253 | 0.05 | |||
23 | A | 1266 | 1147 | 0.10 | |||
24 | A | 1189 | 1077 | 4.49 | |||
25 | A | 1171 | 1062 | 5.70 | |||
26 | A | 1133 | 1027 | 0.06 | |||
27 | A | 1118 | 1013 | 0.80 | |||
28 | A | 1086 | 985 | 2.57 | |||
29 | A | 990 | 898 | 8.64 | |||
30 | A | 913 | 828 | 1.23 | |||
31 | A | 854 | 774 | 7.16 | |||
32 | A | 786 | 713 | 33.06 | |||
33 | A | 607 | 550 | 4.99 | |||
34 | A | 512 | 464 | 1.25 | |||
35 | A | 323 | 293 | 0.03 | |||
36 | A | 284 | 257 | 0.05 | |||
37 | A | 234 | 212 | 0.01 | |||
38 | A | 138 | 125 | 0.32 | |||
39 | A | 58 | 53 | 0.11 |
A | B | C |
---|---|---|
0.37740 | 0.08572 | 0.07852 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.187 | -0.284 | -0.411 |
H2 | 2.657 | 0.682 | -0.555 |
H3 | 2.944 | -0.969 | -0.049 |
H4 | 1.850 | -0.634 | -1.379 |
C5 | 1.018 | -0.186 | 0.571 |
H6 | 0.586 | -1.165 | 0.716 |
H7 | 1.402 | 0.123 | 1.540 |
C8 | -2.071 | -0.670 | -0.082 |
H9 | -2.511 | -0.892 | -1.049 |
H10 | -1.476 | -1.520 | 0.214 |
H11 | -2.892 | -0.579 | 0.622 |
C12 | -0.018 | 0.809 | 0.129 |
H13 | 0.346 | 1.816 | 0.017 |
C14 | -1.290 | 0.609 | -0.145 |
H15 | -1.857 | 1.470 | -0.455 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0841 | 1.0834 | 1.0832 | 1.5301 | 2.1473 | 2.1416 | 4.2882 | 4.7796 | 3.9159 | 5.1912 | 2.5197 | 2.8253 | 3.5997 | 4.4079 | H2 | 1.0841 | 1.7509 | 1.7499 | 2.1707 | 3.0531 | 2.5058 | 4.9410 | 5.4251 | 4.7461 | 5.8114 | 2.7650 | 2.6378 | 3.9695 | 4.5838 | H3 | 1.0834 | 1.7509 | 1.7543 | 2.1697 | 2.4868 | 2.4687 | 5.0240 | 5.5459 | 4.4616 | 5.8872 | 3.4595 | 3.8096 | 4.5196 | 5.4001 | H4 | 1.0832 | 1.7499 | 1.7543 | 2.1672 | 2.5040 | 3.0482 | 4.1303 | 4.3808 | 3.7924 | 5.1471 | 2.8012 | 3.1959 | 3.5956 | 4.3612 | C5 | 1.5301 | 2.1707 | 2.1697 | 2.1672 | 1.0800 | 1.0864 | 3.1943 | 3.9464 | 2.8506 | 3.9299 | 1.5029 | 2.1835 | 2.5440 | 3.4727 | H6 | 2.1473 | 3.0531 | 2.4868 | 2.5040 | 1.0800 | 1.7329 | 2.8179 | 3.5745 | 2.1515 | 3.5281 | 2.1460 | 3.0715 | 2.7218 | 3.7790 | H7 | 2.1416 | 2.5058 | 2.4687 | 3.0482 | 1.0864 | 1.7329 | 3.9141 | 4.7998 | 3.5691 | 4.4466 | 2.1158 | 2.5103 | 3.2125 | 4.0514 | C8 | 4.2882 | 4.9410 | 5.0240 | 4.1303 | 3.1943 | 2.8179 | 3.9141 | 1.0849 | 1.0785 | 1.0850 | 2.5390 | 3.4689 | 1.5004 | 2.1827 | H9 | 4.7796 | 5.4251 | 5.5459 | 4.3808 | 3.9464 | 3.5745 | 4.7998 | 1.0849 | 1.7487 | 1.7418 | 3.2392 | 4.0779 | 2.1357 | 2.5213 | H10 | 3.9159 | 4.7461 | 4.4616 | 3.7924 | 2.8506 | 2.1515 | 3.5691 | 1.0785 | 1.7487 | 1.7486 | 2.7485 | 3.8060 | 2.1670 | 3.0869 | H11 | 5.1912 | 5.8114 | 5.8872 | 5.1471 | 3.9299 | 3.5281 | 4.4466 | 1.0850 | 1.7418 | 1.7486 | 3.2289 | 4.0723 | 2.1366 | 2.5350 | C12 | 2.5197 | 2.7650 | 3.4595 | 2.8012 | 1.5029 | 2.1460 | 2.1158 | 2.5390 | 3.2392 | 2.7485 | 3.2289 | 1.0770 | 1.3161 | 2.0394 | H13 | 2.8253 | 2.6378 | 3.8096 | 3.1959 | 2.1835 | 3.0715 | 2.5103 | 3.4689 | 4.0779 | 3.8060 | 4.0723 | 1.0770 | 2.0392 | 2.2793 | C14 | 3.5997 | 3.9695 | 4.5196 | 3.5956 | 2.5440 | 2.7218 | 3.2125 | 1.5004 | 2.1357 | 2.1670 | 2.1366 | 1.3161 | 2.0392 | 1.0761 | H15 | 4.4079 | 4.5838 | 5.4001 | 4.3612 | 3.4727 | 3.7790 | 4.0514 | 2.1827 | 2.5213 | 3.0869 | 2.5350 | 2.0394 | 2.2793 | 1.0761 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.503 | C1 | C5 | H7 | 108.681 | |
C1 | C5 | C12 | 112.349 | H2 | C1 | H3 | 107.763 | |
H2 | C1 | H4 | 107.691 | H2 | C1 | C5 | 111.121 | |
H3 | C1 | H4 | 108.136 | H3 | C1 | C5 | 111.084 | |
H4 | C1 | C5 | 110.900 | C5 | C12 | H13 | 114.627 | |
C5 | C12 | C14 | 128.838 | H6 | C5 | H7 | 106.236 | |
H6 | C5 | C12 | 111.322 | H7 | C5 | C12 | 108.526 | |
C8 | C14 | C12 | 128.578 | C8 | C14 | H15 | 114.807 | |
H9 | C8 | H10 | 107.861 | H9 | C8 | H11 | 106.775 | |
H9 | C8 | C14 | 110.360 | H10 | C8 | H11 | 107.839 | |
H10 | C8 | C14 | 113.320 | H11 | C8 | C14 | 110.428 | |
C12 | C14 | H15 | 116.615 | H13 | C12 | C14 | 116.532 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.166 | |||
2 | H | 0.048 | |||
3 | H | 0.057 | |||
4 | H | 0.053 | |||
5 | C | -0.001 | |||
6 | H | 0.035 | |||
7 | H | 0.039 | |||
8 | C | -0.142 | |||
9 | H | 0.061 | |||
10 | H | 0.054 | |||
11 | H | 0.062 | |||
12 | C | -0.125 | |||
13 | H | 0.062 | |||
14 | C | -0.102 | |||
15 | H | 0.064 |
x | y | z | Total | |
---|---|---|---|---|
0.002 | -0.261 | 0.067 | 0.269 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.529 | 0.329 | 0.466 |
y | 0.329 | 7.936 | -0.037 |
z | 0.466 | -0.037 | 7.263 |
<r2> | 165.067 |
---|---|
(<r2>)1/2 | 12.848 |