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 | -629.656311 |
Energy at 298.15K | -629.668130 |
Nuclear repulsion energy | 333.175030 |
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 | 3278 | 2969 | 16.56 | |||
2 | A | 3269 | 2960 | 17.86 | |||
3 | A | 3251 | 2944 | 6.83 | |||
4 | A | 3248 | 2941 | 63.45 | |||
5 | A | 3242 | 2936 | 11.34 | |||
6 | A | 3236 | 2930 | 4.91 | |||
7 | A | 3209 | 2906 | 3.86 | |||
8 | A | 3199 | 2897 | 14.36 | |||
9 | A | 3181 | 2881 | 27.42 | |||
10 | A | 3177 | 2876 | 20.53 | |||
11 | A | 1626 | 1473 | 1.98 | |||
12 | A | 1621 | 1468 | 5.27 | |||
13 | A | 1618 | 1465 | 2.08 | |||
14 | A | 1615 | 1462 | 8.01 | |||
15 | A | 1594 | 1444 | 5.52 | |||
16 | A | 1581 | 1432 | 3.22 | |||
17 | A | 1537 | 1392 | 2.23 | |||
18 | A | 1529 | 1385 | 2.13 | |||
19 | A | 1444 | 1307 | 0.48 | |||
20 | A | 1416 | 1282 | 7.63 | |||
21 | A | 1374 | 1244 | 1.21 | |||
22 | A | 1357 | 1229 | 0.43 | |||
23 | A | 1191 | 1078 | 115.45 | |||
24 | A | 1177 | 1065 | 29.07 | |||
25 | A | 1145 | 1037 | 10.84 | |||
26 | A | 1135 | 1028 | 16.06 | |||
27 | A | 1102 | 998 | 1.72 | |||
28 | A | 1048 | 949 | 1.64 | |||
29 | A | 1035 | 938 | 3.33 | |||
30 | A | 849 | 769 | 8.41 | |||
31 | A | 812 | 735 | 8.52 | |||
32 | A | 762 | 690 | 13.06 | |||
33 | A | 675 | 612 | 2.12 | |||
34 | A | 507 | 459 | 8.37 | |||
35 | A | 406 | 367 | 3.96 | |||
36 | A | 339 | 307 | 5.38 | |||
37 | A | 292 | 265 | 1.43 | |||
38 | A | 231 | 209 | 4.02 | |||
39 | A | 223 | 202 | 2.69 | |||
40 | A | 222 | 201 | 5.00 | |||
41 | A | 128 | 116 | 2.51 | |||
42 | A | 69 | 62 | 0.07 |
A | B | C |
---|---|---|
0.11459 | 0.08148 | 0.05895 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.577 | 1.392 | 0.547 |
H2 | 2.302 | 2.152 | 0.275 |
H3 | 0.810 | 1.868 | 1.148 |
H4 | 2.071 | 0.639 | 1.148 |
C5 | -2.244 | 0.774 | -0.099 |
H6 | -2.586 | 0.368 | -1.046 |
H7 | -3.114 | 0.938 | 0.527 |
H8 | -1.790 | 1.741 | -0.289 |
C9 | -1.281 | -0.182 | 0.598 |
H10 | -1.786 | -1.101 | 0.877 |
H11 | -0.857 | 0.237 | 1.502 |
C12 | 1.001 | 0.756 | -0.714 |
H13 | 0.369 | 1.434 | -1.277 |
S14 | 0.075 | -0.770 | -0.436 |
O15 | 0.907 | -1.604 | 0.438 |
H16 | 1.802 | 0.439 | -1.374 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | S14 | O15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0853 | 1.0846 | 1.0828 | 3.9234 | 4.5733 | 4.7129 | 3.4864 | 3.2627 | 4.1986 | 2.8579 | 1.5251 | 2.1881 | 2.8092 | 3.0717 | 2.1555 | H2 | 1.0853 | 1.7516 | 1.7618 | 4.7647 | 5.3689 | 5.5566 | 4.1513 | 4.2883 | 5.2586 | 3.8923 | 2.1497 | 2.5814 | 3.7417 | 4.0099 | 2.4293 | H3 | 1.0846 | 1.7516 | 1.7612 | 3.4749 | 4.3123 | 4.0805 | 2.9729 | 2.9797 | 3.9531 | 2.3590 | 2.1773 | 2.5025 | 3.1635 | 3.5457 | 3.0633 | H4 | 1.0828 | 1.7618 | 1.7612 | 4.4931 | 5.1553 | 5.2308 | 4.2644 | 3.4943 | 4.2396 | 2.9762 | 2.1509 | 3.0678 | 2.9114 | 2.6250 | 2.5441 | C5 | 3.9234 | 4.7647 | 3.4749 | 4.4931 | 1.0856 | 1.0848 | 1.0845 | 1.5259 | 2.1627 | 2.1851 | 3.3024 | 2.9407 | 2.8062 | 3.9838 | 4.2550 | H6 | 4.5733 | 5.3689 | 4.3123 | 5.1553 | 1.0856 | 1.7540 | 1.7584 | 2.1703 | 2.5485 | 3.0821 | 3.6235 | 3.1500 | 2.9583 | 4.2772 | 4.4014 | H7 | 4.7129 | 5.5566 | 4.0805 | 5.2308 | 1.0848 | 1.7540 | 1.7502 | 2.1501 | 2.4585 | 2.5570 | 4.3022 | 3.9538 | 3.7440 | 4.7584 | 5.2946 | H8 | 3.4864 | 4.1513 | 2.9729 | 4.2644 | 1.0845 | 1.7584 | 1.7502 | 2.1783 | 3.0714 | 2.5176 | 2.9903 | 2.3942 | 3.1313 | 4.3579 | 3.9718 | C9 | 3.2627 | 4.2883 | 2.9797 | 3.4943 | 1.5259 | 2.1703 | 2.1501 | 2.1783 | 1.0846 | 1.0829 | 2.7942 | 2.9748 | 1.8036 | 2.6140 | 3.7120 | H10 | 4.1986 | 5.2586 | 3.9531 | 4.2396 | 2.1627 | 2.5485 | 2.4585 | 3.0714 | 1.0846 | 1.7446 | 3.7073 | 3.9632 | 2.3016 | 2.7745 | 4.5069 | H11 | 2.8579 | 3.8923 | 2.3590 | 2.9762 | 2.1851 | 3.0821 | 2.5570 | 2.5176 | 1.0829 | 1.7446 | 2.9379 | 3.2646 | 2.3745 | 2.7630 | 3.9219 | C12 | 1.5251 | 2.1497 | 2.1773 | 2.1509 | 3.3024 | 3.6235 | 4.3022 | 2.9903 | 2.7942 | 3.7073 | 2.9379 | 1.0848 | 1.8059 | 2.6276 | 1.0849 | H13 | 2.1881 | 2.5814 | 2.5025 | 3.0678 | 2.9407 | 3.1500 | 3.9538 | 2.3942 | 2.9748 | 3.9632 | 3.2646 | 1.0848 | 2.3769 | 3.5299 | 1.7473 | S14 | 2.8092 | 3.7417 | 3.1635 | 2.9114 | 2.8062 | 2.9583 | 3.7440 | 3.1313 | 1.8036 | 2.3016 | 2.3745 | 1.8059 | 2.3769 | 1.4667 | 2.3073 | O15 | 3.0717 | 4.0099 | 3.5457 | 2.6250 | 3.9838 | 4.2772 | 4.7584 | 4.3579 | 2.6140 | 2.7745 | 2.7630 | 2.6276 | 3.5299 | 1.4667 | 2.8738 | H16 | 2.1555 | 2.4293 | 3.0633 | 2.5441 | 4.2550 | 4.4014 | 5.2946 | 3.9718 | 3.7120 | 4.5069 | 3.9219 | 1.0849 | 1.7473 | 2.3073 | 2.8738 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C12 | H13 | 112.856 | C1 | C12 | S14 | 114.737 | |
C1 | C12 | H16 | 110.211 | H2 | C1 | H3 | 107.661 | |
H2 | C1 | H4 | 108.705 | H2 | C1 | C12 | 109.732 | |
H3 | C1 | H4 | 108.698 | H3 | C1 | C12 | 111.987 | |
H4 | C1 | C12 | 109.974 | C5 | C9 | H10 | 110.755 | |
C5 | C9 | H11 | 112.670 | C5 | C9 | S14 | 114.627 | |
H6 | C5 | H7 | 107.827 | H6 | C5 | H8 | 108.246 | |
H6 | C5 | C9 | 111.294 | H7 | C5 | H8 | 107.567 | |
H7 | C5 | C9 | 109.733 | H8 | C5 | C9 | 112.012 | |
C9 | S14 | C12 | 101.454 | C9 | S14 | O15 | 105.671 | |
H10 | C9 | H11 | 107.198 | H10 | C9 | S14 | 102.821 | |
H11 | C9 | S14 | 108.087 | C12 | S14 | O15 | 106.356 | |
H13 | C12 | S14 | 108.020 | H13 | C12 | H16 | 107.278 | |
S14 | C12 | H16 | 103.060 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.435 | |||
2 | H | 0.147 | |||
3 | H | 0.136 | |||
4 | H | 0.185 | |||
5 | C | -0.446 | |||
6 | H | 0.155 | |||
7 | H | 0.156 | |||
8 | H | 0.144 | |||
9 | C | -0.331 | |||
10 | H | 0.172 | |||
11 | H | 0.166 | |||
12 | C | -0.341 | |||
13 | H | 0.151 | |||
14 | S | 0.552 | |||
15 | O | -0.581 | |||
16 | H | 0.171 |
x | y | z | Total | |
---|---|---|---|---|
-2.008 | 3.581 | -0.857 | 4.194 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.213 | 0.114 | -0.322 |
y | 0.114 | 9.213 | -0.176 |
z | -0.322 | -0.176 | 8.067 |
<r2> | 220.964 |
---|---|
(<r2>)1/2 | 14.865 |