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 | -628.604310 |
Energy at 298.15K | -628.615856 |
Nuclear repulsion energy | 330.776031 |
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 | 3167 | 3025 | 14.60 | |||
2 | A | 3159 | 3017 | 23.26 | |||
3 | A | 3155 | 3013 | 4.15 | |||
4 | A | 3150 | 3008 | 17.24 | |||
5 | A | 3142 | 3000 | 2.33 | |||
6 | A | 3134 | 2993 | 1.45 | |||
7 | A | 3094 | 2955 | 14.17 | |||
8 | A | 3092 | 2953 | 2.46 | |||
9 | A | 3075 | 2936 | 11.50 | |||
10 | A | 3068 | 2930 | 16.03 | |||
11 | A | 1572 | 1501 | 11.32 | |||
12 | A | 1568 | 1497 | 18.77 | |||
13 | A | 1563 | 1493 | 10.02 | |||
14 | A | 1558 | 1488 | 12.23 | |||
15 | A | 1517 | 1449 | 12.23 | |||
16 | A | 1506 | 1438 | 12.11 | |||
17 | A | 1465 | 1399 | 33.16 | |||
18 | A | 1463 | 1397 | 3.85 | |||
19 | A | 1325 | 1266 | 1.47 | |||
20 | A | 1311 | 1252 | 0.88 | |||
21 | A | 1289 | 1231 | 1.50 | |||
22 | A | 1281 | 1224 | 1.58 | |||
23 | A | 1108 | 1058 | 30.40 | |||
24 | A | 1106 | 1056 | 63.25 | |||
25 | A | 1073 | 1025 | 3.02 | |||
26 | A | 1065 | 1017 | 17.93 | |||
27 | A | 1050 | 1002 | 3.31 | |||
28 | A | 996 | 951 | 0.60 | |||
29 | A | 993 | 949 | 2.07 | |||
30 | A | 828 | 791 | 17.46 | |||
31 | A | 788 | 753 | 10.06 | |||
32 | A | 674 | 644 | 29.29 | |||
33 | A | 595 | 568 | 9.59 | |||
34 | A | 501 | 479 | 3.93 | |||
35 | A | 365 | 349 | 0.95 | |||
36 | A | 311 | 297 | 2.60 | |||
37 | A | 301 | 287 | 6.28 | |||
38 | A | 257 | 245 | 4.93 | |||
39 | A | 213 | 204 | 3.04 | |||
40 | A | 202 | 193 | 0.83 | |||
41 | A | 132 | 126 | 0.55 | |||
42 | A | 70 | 67 | 0.36 |
A | B | C |
---|---|---|
0.12428 | 0.07586 | 0.05822 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.758 | -1.191 | 0.528 |
H2 | -2.553 | -1.898 | 0.283 |
H3 | -1.172 | -1.602 | 1.354 |
H4 | -2.196 | -0.240 | 0.850 |
C5 | 2.359 | -0.632 | -0.064 |
H6 | 2.767 | 0.007 | -0.853 |
H7 | 3.171 | -0.893 | 0.619 |
H8 | 1.997 | -1.556 | -0.523 |
C9 | 1.243 | 0.093 | 0.695 |
H10 | 1.627 | 0.991 | 1.189 |
H11 | 0.780 | -0.539 | 1.458 |
C12 | -0.880 | -0.909 | -0.693 |
H13 | -0.130 | -1.681 | -0.883 |
S14 | -0.037 | 0.713 | -0.455 |
O15 | -1.000 | 1.579 | 0.323 |
H16 | -1.495 | -0.791 | -1.590 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0920 | 1.0929 | 1.0957 | 4.1965 | 4.8804 | 4.9385 | 3.9158 | 3.2686 | 4.0815 | 2.7801 | 1.5294 | 2.2088 | 2.7486 | 2.8795 | 2.1709 | H2 | 1.0920 | 1.7728 | 1.7883 | 5.0849 | 5.7646 | 5.8216 | 4.6338 | 4.3069 | 5.1620 | 3.7864 | 2.1746 | 2.6979 | 3.7009 | 3.8086 | 2.4192 | H3 | 1.0929 | 1.7728 | 1.7769 | 3.9271 | 4.7937 | 4.4614 | 3.6834 | 3.0234 | 3.8197 | 2.2250 | 2.1803 | 2.4689 | 3.1501 | 3.3486 | 3.0704 | H4 | 1.0957 | 1.7883 | 1.7769 | 4.6622 | 5.2531 | 5.4114 | 4.6038 | 3.4588 | 4.0309 | 3.0518 | 2.1352 | 3.0571 | 2.6972 | 2.2402 | 2.5973 | C5 | 4.1965 | 5.0849 | 3.9271 | 4.6622 | 1.0940 | 1.0932 | 1.0934 | 1.5317 | 2.1765 | 2.1951 | 3.3112 | 2.8225 | 2.7748 | 4.0394 | 4.1480 | H6 | 4.8804 | 5.7646 | 4.7937 | 5.2531 | 1.0940 | 1.7724 | 1.7733 | 2.1742 | 2.5368 | 3.0964 | 3.7643 | 3.3533 | 2.9186 | 4.2478 | 4.3985 | H7 | 4.9385 | 5.8216 | 4.4614 | 5.4114 | 1.0932 | 1.7724 | 1.7670 | 2.1664 | 2.5014 | 2.5584 | 4.2583 | 3.7113 | 3.7448 | 4.8574 | 5.1635 | H8 | 3.9158 | 4.6338 | 3.6834 | 4.6038 | 1.0934 | 1.7733 | 1.7670 | 2.1838 | 3.0905 | 2.5371 | 2.9536 | 2.1608 | 3.0472 | 4.4182 | 3.7305 | C9 | 3.2686 | 4.3069 | 3.0234 | 3.4588 | 1.5317 | 2.1742 | 2.1664 | 2.1838 | 1.0944 | 1.0933 | 2.7277 | 2.7428 | 1.8296 | 2.7165 | 3.6744 | H10 | 4.0815 | 5.1620 | 3.8197 | 4.0309 | 2.1765 | 2.5368 | 2.5014 | 3.0905 | 1.0944 | 1.7699 | 3.6659 | 3.8103 | 2.3556 | 2.8278 | 4.5434 | H11 | 2.7801 | 3.7864 | 2.2250 | 3.0518 | 2.1951 | 3.0964 | 2.5584 | 2.5371 | 1.0933 | 1.7699 | 2.7416 | 2.7585 | 2.4278 | 2.9902 | 3.8111 | C12 | 1.5294 | 2.1746 | 2.1803 | 2.1352 | 3.3112 | 3.7643 | 4.2583 | 2.9536 | 2.7277 | 3.6659 | 2.7416 | 1.0926 | 1.8439 | 2.6903 | 1.0940 | H13 | 2.2088 | 2.6979 | 2.4689 | 3.0571 | 2.8225 | 3.3533 | 3.7113 | 2.1608 | 2.7428 | 3.8103 | 2.7585 | 1.0926 | 2.4334 | 3.5828 | 1.7762 | S14 | 2.7486 | 3.7009 | 3.1501 | 2.6972 | 2.7748 | 2.9186 | 3.7448 | 3.0472 | 1.8296 | 2.3556 | 2.4278 | 1.8439 | 2.4334 | 1.5110 | 2.3822 | O15 | 2.8795 | 3.8086 | 3.3486 | 2.2402 | 4.0394 | 4.2478 | 4.8574 | 4.4182 | 2.7165 | 2.8278 | 2.9902 | 2.6903 | 3.5828 | 1.5110 | 3.0852 | H16 | 2.1709 | 2.4192 | 3.0704 | 2.5973 | 4.1480 | 4.3985 | 5.1635 | 3.7305 | 3.6744 | 4.5434 | 3.8111 | 1.0940 | 1.7762 | 2.3822 | 3.0852 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 113.748 | C1 | C12 | S14 | 108.782 | |
C1 | C12 | H16 | 110.591 | H2 | C1 | H3 | 108.461 | |
H2 | C1 | H4 | 109.655 | H2 | C1 | C12 | 111.004 | |
H3 | C1 | H4 | 108.559 | H3 | C1 | C12 | 111.413 | |
H4 | C1 | C12 | 107.709 | C5 | C9 | H10 | 110.857 | |
C5 | C9 | H11 | 112.412 | C5 | C9 | S14 | 110.971 | |
H6 | C5 | H7 | 108.263 | H6 | C5 | H8 | 108.332 | |
H6 | C5 | C9 | 110.695 | H7 | C5 | H8 | 107.817 | |
H7 | C5 | C9 | 110.123 | H8 | C5 | C9 | 111.500 | |
C9 | S14 | C12 | 95.897 | C9 | S14 | O15 | 108.438 | |
H10 | C9 | H11 | 108.007 | H10 | C9 | S14 | 104.517 | |
H11 | C9 | S14 | 109.744 | C12 | S14 | O15 | 106.202 | |
H13 | C12 | S14 | 109.240 | H13 | C12 | H16 | 108.650 | |
S14 | C12 | H16 | 105.498 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.642 | |||
2 | H | 0.222 | |||
3 | H | 0.209 | |||
4 | H | 0.253 | |||
5 | C | -0.644 | |||
6 | H | 0.228 | |||
7 | H | 0.233 | |||
8 | H | 0.217 | |||
9 | C | -0.680 | |||
10 | H | 0.256 | |||
11 | H | 0.250 | |||
12 | C | -0.681 | |||
13 | H | 0.234 | |||
14 | S | 0.836 | |||
15 | O | -0.537 | |||
16 | H | 0.249 |
x | y | z | Total | |
---|---|---|---|---|
2.007 | -2.928 | -0.546 | 3.591 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.126 | 0.069 | 0.325 |
y | 0.069 | 8.680 | 0.230 |
z | 0.325 | 0.230 | 7.469 |
<r2> | 223.054 |
---|---|
(<r2>)1/2 | 14.935 |