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 | -629.467798 |
Energy at 298.15K | -629.479138 |
Nuclear repulsion energy | 320.215531 |
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 | 3032 | 10.85 | |||
2 | A | 3348 | 3014 | 17.91 | |||
3 | A | 3327 | 2996 | 1.58 | |||
4 | A | 3297 | 2969 | 50.00 | |||
5 | A | 3294 | 2966 | 38.42 | |||
6 | A | 3287 | 2959 | 32.78 | |||
7 | A | 3284 | 2957 | 12.66 | |||
8 | A | 3273 | 2947 | 16.71 | |||
9 | A | 3211 | 2891 | 38.10 | |||
10 | A | 3207 | 2888 | 34.32 | |||
11 | A | 1660 | 1495 | 6.11 | |||
12 | A | 1651 | 1487 | 6.70 | |||
13 | A | 1648 | 1484 | 6.46 | |||
14 | A | 1646 | 1482 | 14.13 | |||
15 | A | 1628 | 1466 | 18.97 | |||
16 | A | 1618 | 1457 | 7.29 | |||
17 | A | 1576 | 1419 | 8.64 | |||
18 | A | 1571 | 1415 | 12.88 | |||
19 | A | 1463 | 1317 | 6.36 | |||
20 | A | 1445 | 1301 | 27.17 | |||
21 | A | 1405 | 1265 | 2.69 | |||
22 | A | 1387 | 1249 | 1.44 | |||
23 | A | 1224 | 1102 | 7.69 | |||
24 | A | 1182 | 1065 | 5.79 | |||
25 | A | 1179 | 1062 | 6.33 | |||
26 | A | 1165 | 1049 | 6.38 | |||
27 | A | 1082 | 974 | 6.90 | |||
28 | A | 1073 | 966 | 5.13 | |||
29 | A | 874 | 787 | 8.16 | |||
30 | A | 846 | 762 | 4.55 | |||
31 | A | 700 | 630 | 1.86 | |||
32 | A | 647 | 582 | 8.93 | |||
33 | A | 607 | 547 | 6.46 | |||
34 | A | 437 | 394 | 2.84 | |||
35 | A | 372 | 335 | 2.42 | |||
36 | A | 279 | 251 | 5.09 | |||
37 | A | 272 | 245 | 2.09 | |||
38 | A | 222 | 200 | 4.56 | |||
39 | A | 212 | 191 | 10.56 | |||
40 | A | 194 | 174 | 7.33 | |||
41 | A | 110 | 99 | 4.89 | |||
42 | A | 60 | 54 | 0.09 |
A | B | C |
---|---|---|
0.10886 | 0.07438 | 0.05579 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.589 | 1.375 | 0.607 |
H2 | 2.317 | 2.157 | 0.417 |
H3 | 0.801 | 1.801 | 1.216 |
H4 | 2.068 | 0.582 | 1.163 |
C5 | -2.331 | 0.746 | -0.029 |
H6 | -2.750 | 0.361 | -0.950 |
H7 | -3.148 | 0.918 | 0.662 |
H8 | -1.873 | 1.706 | -0.238 |
C9 | -1.340 | -0.238 | 0.591 |
H10 | -1.802 | -1.185 | 0.824 |
H11 | -0.878 | 0.135 | 1.489 |
C12 | 1.064 | 0.842 | -0.724 |
H13 | 0.457 | 1.558 | -1.257 |
S14 | 0.053 | -0.725 | -0.549 |
O15 | 1.024 | -1.665 | 0.519 |
H16 | 1.876 | 0.532 | -1.364 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0845 | 1.0832 | 1.0803 | 4.0206 | 4.7210 | 4.7590 | 3.5792 | 3.3444 | 4.2544 | 2.8983 | 1.5275 | 2.1891 | 2.8474 | 3.0940 | 2.1636 | H2 | 1.0845 | 1.7499 | 1.7600 | 4.8770 | 5.5472 | 5.6082 | 4.2645 | 4.3747 | 5.3191 | 3.9292 | 2.1448 | 2.5730 | 3.7896 | 4.0360 | 2.4512 | H3 | 1.0832 | 1.7499 | 1.7590 | 3.5312 | 4.4023 | 4.0838 | 3.0451 | 3.0223 | 3.9805 | 2.3805 | 2.1805 | 2.5091 | 3.1710 | 3.5433 | 3.0701 | H4 | 1.0803 | 1.7600 | 1.7590 | 4.5601 | 5.2660 | 5.2501 | 4.3309 | 3.5516 | 4.2675 | 2.9969 | 2.1535 | 3.0668 | 2.9496 | 2.5605 | 2.5354 | C5 | 4.0206 | 4.8770 | 3.5312 | 4.5601 | 1.0833 | 1.0837 | 1.0837 | 1.5283 | 2.1764 | 2.1885 | 3.4667 | 3.1529 | 2.8486 | 4.1683 | 4.4186 | H6 | 4.7210 | 5.5472 | 4.4023 | 5.2660 | 1.0833 | 1.7516 | 1.7574 | 2.1734 | 2.5369 | 3.0836 | 3.8516 | 3.4378 | 3.0325 | 4.5291 | 4.6480 | H7 | 4.7590 | 5.6082 | 4.0838 | 5.2501 | 1.0837 | 1.7516 | 1.7480 | 2.1468 | 2.5017 | 2.5394 | 4.4347 | 4.1340 | 3.7955 | 4.9093 | 5.4305 | H8 | 3.5792 | 4.2645 | 3.0451 | 4.3309 | 1.0837 | 1.7574 | 1.7480 | 2.1801 | 3.0807 | 2.5378 | 3.1002 | 2.5481 | 3.1168 | 4.5097 | 4.0869 | C9 | 3.3444 | 4.3747 | 3.0223 | 3.5516 | 1.5283 | 2.1734 | 2.1468 | 2.1801 | 1.0785 | 1.0769 | 2.9460 | 3.1425 | 1.8646 | 2.7629 | 3.8420 | H10 | 4.2544 | 5.3191 | 3.9805 | 4.2675 | 2.1764 | 2.5369 | 2.5017 | 3.0807 | 1.0785 | 1.7434 | 3.8367 | 4.1182 | 2.3529 | 2.8832 | 4.6111 | H11 | 2.8983 | 3.9292 | 2.3805 | 2.9969 | 2.1885 | 3.0836 | 2.5394 | 2.5378 | 1.0769 | 1.7434 | 3.0282 | 3.3690 | 2.3999 | 2.7936 | 3.9853 | C12 | 1.5275 | 2.1448 | 2.1805 | 2.1535 | 3.4667 | 3.8516 | 4.4347 | 3.1002 | 2.9460 | 3.8367 | 3.0282 | 1.0793 | 1.8731 | 2.7990 | 1.0792 | H13 | 2.1891 | 2.5730 | 2.5091 | 3.0668 | 3.1529 | 3.4378 | 4.1340 | 2.5481 | 3.1425 | 4.1182 | 3.3690 | 1.0793 | 2.4240 | 3.7237 | 1.7538 | S14 | 2.8474 | 3.7896 | 3.1710 | 2.9496 | 2.8486 | 3.0325 | 3.7955 | 3.1168 | 1.8646 | 2.3529 | 2.3999 | 1.8731 | 2.4240 | 1.7232 | 2.3597 | O15 | 3.0940 | 4.0360 | 3.5433 | 2.5605 | 4.1683 | 4.5291 | 4.9093 | 4.5097 | 2.7629 | 2.8832 | 2.7936 | 2.7990 | 3.7237 | 1.7232 | 3.0166 | H16 | 2.1636 | 2.4512 | 3.0701 | 2.5354 | 4.4186 | 4.6480 | 5.4305 | 4.0869 | 3.8420 | 4.6111 | 3.9853 | 1.0792 | 1.7538 | 2.3597 | 3.0166 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 113.104 | C1 | C12 | S14 | 113.324 | |
C1 | C12 | H16 | 111.033 | H2 | C1 | H3 | 107.655 | |
H2 | C1 | H4 | 108.786 | H2 | C1 | C12 | 109.221 | |
H3 | C1 | H4 | 108.782 | H3 | C1 | C12 | 112.152 | |
H4 | C1 | C12 | 110.158 | C5 | C9 | H10 | 112.061 | |
C5 | C9 | H11 | 113.148 | C5 | C9 | S14 | 113.825 | |
H6 | C5 | H7 | 107.855 | H6 | C5 | H8 | 108.383 | |
H6 | C5 | C9 | 111.517 | H7 | C5 | H8 | 107.510 | |
H7 | C5 | C9 | 109.370 | H8 | C5 | C9 | 112.039 | |
C9 | S14 | C12 | 104.034 | C9 | S14 | O15 | 100.650 | |
H10 | C9 | H11 | 107.969 | H10 | C9 | S14 | 102.878 | |
H11 | C9 | S14 | 106.240 | C12 | S14 | O15 | 102.129 | |
H13 | C12 | S14 | 107.297 | H13 | C12 | H16 | 108.687 | |
S14 | C12 | H16 | 102.792 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.533 | |||
2 | H | 0.191 | |||
3 | H | 0.169 | |||
4 | H | 0.262 | |||
5 | C | -0.538 | |||
6 | H | 0.197 | |||
7 | H | 0.205 | |||
8 | H | 0.182 | |||
9 | C | -0.499 | |||
10 | H | 0.257 | |||
11 | H | 0.249 | |||
12 | C | -0.501 | |||
13 | H | 0.212 | |||
14 | S | 0.653 | |||
15 | O | -0.757 | |||
16 | H | 0.250 |
x | y | z | Total | |
---|---|---|---|---|
-2.967 | 4.939 | -1.377 | 5.923 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.485 | -0.186 | -0.286 |
y | -0.186 | 9.297 | -0.763 |
z | -0.286 | -0.763 | 7.764 |
<r2> | 233.968 |
---|---|
(<r2>)1/2 | 15.296 |