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 | -629.434823 |
Energy at 298.15K | -629.446182 |
Nuclear repulsion energy | 320.225165 |
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 | 3338 | 3014 | 5.32 | |||
2 | A | 3326 | 3003 | 7.69 | |||
3 | A | 3307 | 2986 | 0.14 | |||
4 | A | 3278 | 2960 | 30.78 | |||
5 | A | 3274 | 2956 | 24.71 | |||
6 | A | 3266 | 2949 | 20.42 | |||
7 | A | 3265 | 2948 | 5.63 | |||
8 | A | 3256 | 2940 | 10.63 | |||
9 | A | 3201 | 2891 | 26.14 | |||
10 | A | 3200 | 2889 | 23.15 | |||
11 | A | 1666 | 1504 | 6.02 | |||
12 | A | 1658 | 1497 | 7.66 | |||
13 | A | 1655 | 1494 | 7.20 | |||
14 | A | 1653 | 1493 | 12.75 | |||
15 | A | 1631 | 1473 | 19.34 | |||
16 | A | 1626 | 1468 | 5.21 | |||
17 | A | 1589 | 1434 | 7.62 | |||
18 | A | 1583 | 1429 | 14.34 | |||
19 | A | 1461 | 1319 | 6.42 | |||
20 | A | 1440 | 1300 | 27.43 | |||
21 | A | 1407 | 1270 | 2.88 | |||
22 | A | 1391 | 1256 | 1.59 | |||
23 | A | 1222 | 1103 | 11.13 | |||
24 | A | 1183 | 1068 | 5.26 | |||
25 | A | 1177 | 1063 | 8.39 | |||
26 | A | 1162 | 1050 | 3.03 | |||
27 | A | 1079 | 974 | 5.02 | |||
28 | A | 1073 | 969 | 3.41 | |||
29 | A | 882 | 797 | 8.72 | |||
30 | A | 852 | 769 | 4.54 | |||
31 | A | 710 | 641 | 0.66 | |||
32 | A | 688 | 622 | 7.85 | |||
33 | A | 619 | 559 | 1.97 | |||
34 | A | 440 | 397 | 2.48 | |||
35 | A | 373 | 337 | 1.99 | |||
36 | A | 273 | 246 | 3.21 | |||
37 | A | 266 | 240 | 1.02 | |||
38 | A | 217 | 196 | 2.30 | |||
39 | A | 212 | 192 | 12.94 | |||
40 | A | 185 | 167 | 8.86 | |||
41 | A | 116 | 105 | 4.22 | |||
42 | A | 54 | 49 | 0.17 |
A | B | C |
---|---|---|
0.10953 | 0.07416 | 0.05559 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.623 | 1.347 | 0.606 |
H2 | 2.358 | 2.122 | 0.419 |
H3 | 0.868 | 1.763 | 1.262 |
H4 | 2.106 | 0.523 | 1.112 |
C5 | -2.331 | 0.742 | -0.019 |
H6 | -2.736 | 0.366 | -0.951 |
H7 | -3.160 | 0.899 | 0.662 |
H8 | -1.881 | 1.708 | -0.209 |
C9 | -1.347 | -0.238 | 0.598 |
H10 | -1.807 | -1.188 | 0.825 |
H11 | -0.886 | 0.131 | 1.501 |
C12 | 1.036 | 0.873 | -0.713 |
H13 | 0.390 | 1.600 | -1.182 |
S14 | 0.049 | -0.716 | -0.549 |
O15 | 1.033 | -1.677 | 0.489 |
H16 | 1.814 | 0.604 | -1.411 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0843 | 1.0830 | 1.0805 | 4.0490 | 4.7315 | 4.8040 | 3.6158 | 3.3663 | 4.2706 | 2.9288 | 1.5194 | 2.1866 | 2.8399 | 3.0832 | 2.1582 | H2 | 1.0843 | 1.7493 | 1.7609 | 4.9077 | 5.5593 | 5.6567 | 4.3050 | 4.3961 | 5.3353 | 3.9576 | 2.1418 | 2.5896 | 3.7840 | 4.0241 | 2.4389 | H3 | 1.0830 | 1.7493 | 1.7579 | 3.5942 | 4.4536 | 4.1627 | 3.1183 | 3.0575 | 4.0063 | 2.4080 | 2.1722 | 2.4952 | 3.1766 | 3.5291 | 3.0631 | H4 | 1.0805 | 1.7609 | 1.7579 | 4.5842 | 5.2651 | 5.2979 | 4.3640 | 3.5726 | 4.2801 | 3.0427 | 2.1442 | 3.0604 | 2.9193 | 2.5259 | 2.5415 | C5 | 4.0490 | 4.9077 | 3.5942 | 4.5842 | 1.0831 | 1.0838 | 1.0831 | 1.5199 | 2.1701 | 2.1844 | 3.4405 | 3.0814 | 2.8414 | 4.1745 | 4.3753 | H6 | 4.7315 | 5.5593 | 4.4536 | 5.2651 | 1.0831 | 1.7507 | 1.7558 | 2.1662 | 2.5354 | 3.0800 | 3.8132 | 3.3688 | 3.0149 | 4.5221 | 4.5796 | H7 | 4.8040 | 5.6567 | 4.1627 | 5.2979 | 1.0838 | 1.7507 | 1.7463 | 2.1408 | 2.4918 | 2.5420 | 4.4152 | 4.0610 | 3.7909 | 4.9236 | 5.3968 | H8 | 3.6158 | 4.3050 | 3.1183 | 4.3640 | 1.0831 | 1.7558 | 1.7463 | 2.1737 | 3.0759 | 2.5305 | 3.0756 | 2.4728 | 3.1174 | 4.5209 | 4.0397 | C9 | 3.3663 | 4.3961 | 3.0575 | 3.5726 | 1.5199 | 2.1662 | 2.1408 | 2.1737 | 1.0794 | 1.0786 | 2.9377 | 3.0924 | 1.8687 | 2.7830 | 3.8389 | H10 | 4.2706 | 5.3353 | 4.0063 | 4.2801 | 2.1701 | 2.5354 | 2.4918 | 3.0759 | 1.0794 | 1.7442 | 3.8333 | 4.0775 | 2.3569 | 2.9012 | 4.6177 | H11 | 2.9288 | 3.9576 | 2.4080 | 3.0427 | 2.1844 | 3.0800 | 2.5420 | 2.5305 | 1.0786 | 1.7442 | 3.0245 | 3.3145 | 2.4068 | 2.8238 | 3.9997 | C12 | 1.5194 | 2.1418 | 2.1722 | 2.1442 | 3.4405 | 3.8132 | 4.4152 | 3.0756 | 2.9377 | 3.8333 | 3.0245 | 1.0797 | 1.8777 | 2.8194 | 1.0798 | H13 | 2.1866 | 2.5896 | 2.4952 | 3.0604 | 3.0814 | 3.3688 | 4.0610 | 2.4728 | 3.0924 | 4.0775 | 3.3145 | 1.0797 | 2.4253 | 3.7345 | 1.7533 | S14 | 2.8399 | 3.7840 | 3.1766 | 2.9193 | 2.8414 | 3.0149 | 3.7909 | 3.1174 | 1.8687 | 2.3569 | 2.4068 | 1.8777 | 2.4253 | 1.7228 | 2.3666 | O15 | 3.0832 | 4.0241 | 3.5291 | 2.5259 | 4.1745 | 4.5221 | 4.9236 | 4.5209 | 2.7830 | 2.9012 | 2.8238 | 2.8194 | 3.7345 | 1.7228 | 3.0701 | H16 | 2.1582 | 2.4389 | 3.0631 | 2.5415 | 4.3753 | 4.5796 | 5.3968 | 4.0397 | 3.8389 | 4.6177 | 3.9997 | 1.0798 | 1.7533 | 2.3666 | 3.0701 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 113.468 | C1 | C12 | S14 | 113.012 | |
C1 | C12 | H16 | 111.137 | H2 | C1 | H3 | 107.624 | |
H2 | C1 | H4 | 108.858 | H2 | C1 | C12 | 109.549 | |
H3 | C1 | H4 | 108.684 | H3 | C1 | C12 | 112.073 | |
H4 | C1 | C12 | 109.973 | C5 | C9 | H10 | 112.099 | |
C5 | C9 | H11 | 113.328 | C5 | C9 | S14 | 113.570 | |
H6 | C5 | H7 | 107.784 | H6 | C5 | H8 | 108.294 | |
H6 | C5 | C9 | 111.549 | H7 | C5 | H8 | 107.393 | |
H7 | C5 | C9 | 109.479 | H8 | C5 | C9 | 112.161 | |
C9 | S14 | C12 | 103.284 | C9 | S14 | O15 | 101.511 | |
H10 | C9 | H11 | 107.858 | H10 | C9 | S14 | 102.864 | |
H11 | C9 | S14 | 106.389 | C12 | S14 | O15 | 102.999 | |
H13 | C12 | S14 | 107.074 | H13 | C12 | H16 | 108.559 | |
S14 | C12 | H16 | 102.958 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.468 | -0.060 | ||
2 | H | 0.174 | 0.001 | ||
3 | H | 0.155 | 0.035 | ||
4 | H | 0.237 | 0.066 | ||
5 | C | -0.476 | -0.190 | ||
6 | H | 0.180 | 0.049 | ||
7 | H | 0.186 | 0.052 | ||
8 | H | 0.166 | 0.088 | ||
9 | C | -0.567 | 0.095 | ||
10 | H | 0.231 | 0.102 | ||
11 | H | 0.229 | 0.037 | ||
12 | C | -0.569 | 0.136 | ||
13 | H | 0.196 | -0.018 | ||
14 | S | 0.874 | 0.092 | ||
15 | O | -0.774 | -0.563 | ||
16 | H | 0.226 | 0.078 |
x | y | z | Total | |
---|---|---|---|---|
-2.833 | 4.709 | -1.187 | 5.622 | |
CHELPG | -2.841 | 4.646 | -1.250 | 5.587 |
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.512 | -0.092 | -0.263 |
y | -0.092 | 9.316 | -0.588 |
z | -0.263 | -0.588 | 7.843 |
<r2> | 233.999 |
---|---|
(<r2>)1/2 | 15.297 |