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 | -233.042581 |
Energy at 298.15K | -233.052607 |
Nuclear repulsion energy | 217.957922 |
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 | 3367 | 3059 | 24.18 | |||
2 | A | 3296 | 2994 | 41.98 | |||
3 | A | 3292 | 2991 | 20.99 | |||
4 | A | 3272 | 2973 | 34.43 | |||
5 | A | 3269 | 2970 | 19.27 | |||
6 | A | 3257 | 2959 | 9.98 | |||
7 | A | 3204 | 2911 | 20.81 | |||
8 | A | 3201 | 2908 | 36.13 | |||
9 | A | 3159 | 2870 | 34.88 | |||
10 | A | 3149 | 2861 | 42.08 | |||
11 | A | 1879 | 1707 | 2.20 | |||
12 | A | 1845 | 1676 | 16.26 | |||
13 | A | 1614 | 1466 | 8.16 | |||
14 | A | 1602 | 1455 | 7.39 | |||
15 | A | 1601 | 1454 | 3.16 | |||
16 | A | 1566 | 1423 | 4.53 | |||
17 | A | 1558 | 1415 | 3.86 | |||
18 | A | 1524 | 1385 | 2.65 | |||
19 | A | 1465 | 1331 | 8.65 | |||
20 | A | 1432 | 1301 | 1.49 | |||
21 | A | 1394 | 1266 | 0.55 | |||
22 | A | 1334 | 1212 | 1.54 | |||
23 | A | 1218 | 1107 | 3.17 | |||
24 | A | 1177 | 1069 | 8.79 | |||
25 | A | 1170 | 1063 | 5.25 | |||
26 | A | 1136 | 1032 | 10.16 | |||
27 | A | 1120 | 1018 | 1.02 | |||
28 | A | 1079 | 980 | 6.93 | |||
29 | A | 1068 | 970 | 43.95 | |||
30 | A | 1028 | 934 | 2.82 | |||
31 | A | 974 | 885 | 4.83 | |||
32 | A | 936 | 850 | 6.90 | |||
33 | A | 794 | 721 | 29.79 | |||
34 | A | 653 | 593 | 7.51 | |||
35 | A | 606 | 550 | 0.87 | |||
36 | A | 567 | 516 | 11.68 | |||
37 | A | 433 | 394 | 0.52 | |||
38 | A | 308 | 280 | 0.02 | |||
39 | A | 226 | 206 | 0.20 | |||
40 | A | 139 | 126 | 0.07 | |||
41 | A | 128 | 116 | 0.23 | |||
42 | A | 44 | 40 | 0.08 |
A | B | C |
---|---|---|
0.23238 | 0.06241 | 0.06078 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.291 | -0.234 | -0.756 |
H2 | -3.228 | 0.311 | -0.667 |
H3 | -1.706 | 0.226 | -1.542 |
H4 | -2.538 | -1.244 | -1.073 |
C5 | -1.576 | -0.268 | 0.567 |
H6 | -2.114 | -0.773 | 1.355 |
C7 | -0.392 | 0.233 | 0.873 |
H8 | -0.041 | 0.093 | 1.883 |
C9 | 0.549 | 0.998 | -0.019 |
H10 | 0.070 | 1.277 | -0.952 |
H11 | 0.798 | 1.938 | 0.473 |
C12 | 1.846 | 0.290 | -0.340 |
H13 | 2.586 | 0.908 | -0.826 |
C14 | 2.137 | -0.972 | -0.099 |
H15 | 3.093 | -1.381 | -0.376 |
H16 | 1.440 | -1.640 | 0.376 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0875 | 1.0821 | 1.0871 | 1.5039 | 2.1861 | 2.5444 | 3.4837 | 3.1819 | 2.8099 | 3.9705 | 4.1900 | 5.0093 | 4.5366 | 5.5175 | 4.1442 | H2 | 1.0875 | 1.7571 | 1.7484 | 2.1417 | 2.5506 | 3.2274 | 4.0879 | 3.8930 | 3.4482 | 4.4889 | 5.0838 | 5.8467 | 5.5452 | 6.5496 | 5.1652 | H3 | 1.0821 | 1.7571 | 1.7532 | 2.1696 | 3.0915 | 2.7486 | 3.8108 | 2.8284 | 2.1464 | 3.6411 | 3.7498 | 4.4045 | 4.2763 | 5.1933 | 4.1298 | H4 | 1.0871 | 1.7484 | 1.7532 | 2.1369 | 2.5095 | 3.2513 | 4.0946 | 3.9583 | 3.6297 | 4.8623 | 4.7020 | 5.5635 | 4.7835 | 5.6758 | 4.2521 | C5 | 1.5039 | 2.1417 | 2.1696 | 2.1369 | 1.0798 | 1.3212 | 2.0546 | 2.5420 | 2.7211 | 3.2418 | 3.5835 | 4.5440 | 3.8372 | 4.8914 | 3.3186 | H6 | 2.1861 | 2.5506 | 3.0915 | 2.5095 | 1.0798 | 2.0515 | 2.3082 | 3.4808 | 3.7811 | 4.0747 | 4.4366 | 5.4476 | 4.4972 | 5.5209 | 3.7870 | C7 | 2.5444 | 3.2274 | 2.7486 | 3.2513 | 1.3212 | 2.0515 | 1.0793 | 1.5054 | 2.1525 | 2.1171 | 2.5462 | 3.4948 | 2.9654 | 4.0389 | 2.6670 | H8 | 3.4837 | 4.0879 | 3.8108 | 4.0946 | 2.0546 | 2.3082 | 1.0793 | 2.1875 | 3.0746 | 2.4686 | 2.9226 | 3.8608 | 3.1314 | 4.1351 | 2.7330 | C9 | 3.1819 | 3.8930 | 2.8284 | 3.9583 | 2.5420 | 3.4808 | 1.5054 | 2.1875 | 1.0853 | 1.0896 | 1.5118 | 2.1932 | 2.5317 | 3.5014 | 2.8124 | H10 | 2.8099 | 3.4482 | 2.1464 | 3.6297 | 2.7211 | 3.7811 | 2.1525 | 3.0746 | 1.0853 | 1.7310 | 2.1216 | 2.5463 | 3.1718 | 4.0665 | 3.4858 | H11 | 3.9705 | 4.4889 | 3.6411 | 4.8623 | 3.2418 | 4.0747 | 2.1171 | 2.4686 | 1.0896 | 1.7310 | 2.1154 | 2.4388 | 3.2540 | 4.1238 | 3.6365 | C12 | 4.1900 | 5.0838 | 3.7498 | 4.7020 | 3.5835 | 4.4366 | 2.5462 | 2.9226 | 1.5118 | 2.1216 | 2.1154 | 1.0800 | 1.3178 | 2.0858 | 2.0985 | H13 | 5.0093 | 5.8467 | 4.4045 | 5.5635 | 4.5440 | 5.4476 | 3.4948 | 3.8608 | 2.1932 | 2.5463 | 2.4388 | 1.0800 | 2.0654 | 2.3874 | 3.0418 | C14 | 4.5366 | 5.5452 | 4.2763 | 4.7835 | 3.8372 | 4.4972 | 2.9654 | 3.1314 | 2.5317 | 3.1718 | 3.2540 | 1.3178 | 2.0654 | 1.0762 | 1.0759 | H15 | 5.5175 | 6.5496 | 5.1933 | 5.6758 | 4.8914 | 5.5209 | 4.0389 | 4.1351 | 3.5014 | 4.0665 | 4.1238 | 2.0858 | 2.3874 | 1.0762 | 1.8345 | H16 | 4.1442 | 5.1652 | 4.1298 | 4.2521 | 3.3186 | 3.7870 | 2.6670 | 2.7330 | 2.8124 | 3.4858 | 3.6365 | 2.0985 | 3.0418 | 1.0759 | 1.8345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 114.593 | C1 | C5 | C7 | 128.365 | |
H2 | C1 | H3 | 108.166 | H2 | C1 | H4 | 107.032 | |
H2 | C1 | C5 | 110.437 | H3 | C1 | H4 | 107.849 | |
H3 | C1 | C5 | 113.053 | H4 | C1 | C5 | 110.084 | |
C5 | C7 | H8 | 117.361 | C5 | C7 | C9 | 128.017 | |
H6 | C5 | C7 | 117.043 | C7 | C9 | H10 | 111.342 | |
C7 | C9 | H11 | 108.272 | C7 | C9 | C12 | 115.107 | |
H8 | C7 | C9 | 114.620 | C9 | C12 | H13 | 114.579 | |
C9 | C12 | C14 | 126.810 | H10 | C9 | H11 | 105.483 | |
H10 | C9 | C12 | 108.434 | H11 | C9 | C12 | 107.708 | |
C12 | C14 | H15 | 120.879 | C12 | C14 | H16 | 122.165 | |
H13 | C12 | C14 | 118.609 | H15 | C14 | H16 | 116.955 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.209 | |||
2 | H | 0.099 | |||
3 | H | 0.093 | |||
4 | H | 0.099 | |||
5 | C | -0.148 | |||
6 | H | 0.095 | |||
7 | C | -0.183 | |||
8 | H | 0.100 | |||
9 | C | -0.107 | |||
10 | H | 0.108 | |||
11 | H | 0.112 | |||
12 | C | -0.176 | |||
13 | H | 0.095 | |||
14 | C | -0.189 | |||
15 | H | 0.105 | |||
16 | H | 0.106 |
x | y | z | Total | |
---|---|---|---|---|
-0.321 | 0.264 | -0.219 | 0.470 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.712 | 0.351 | 0.343 |
y | 0.351 | 9.524 | -0.457 |
z | 0.343 | -0.457 | 7.597 |
<r2> | 212.619 |
---|---|
(<r2>)1/2 | 14.581 |