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 | -594.772214 |
Energy at 298.15K | -594.784028 |
Nuclear repulsion energy | 310.882718 |
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 | 3112 | 3019 | 17.93 | |||
2 | A | 3107 | 3014 | 29.34 | |||
3 | A | 3106 | 3013 | 19.19 | |||
4 | A | 3099 | 3006 | 25.05 | |||
5 | A | 3078 | 2985 | 28.27 | |||
6 | A | 3057 | 2965 | 5.46 | |||
7 | A | 3054 | 2963 | 59.32 | |||
8 | A | 3037 | 2946 | 32.81 | |||
9 | A | 3029 | 2938 | 26.76 | |||
10 | A | 3021 | 2930 | 8.70 | |||
11 | A | 1481 | 1437 | 3.60 | |||
12 | A | 1479 | 1434 | 1.64 | |||
13 | A | 1465 | 1421 | 4.84 | |||
14 | A | 1458 | 1414 | 2.57 | |||
15 | A | 1451 | 1407 | 3.08 | |||
16 | A | 1398 | 1356 | 7.44 | |||
17 | A | 1360 | 1319 | 5.07 | |||
18 | A | 1335 | 1295 | 0.78 | |||
19 | A | 1305 | 1266 | 3.58 | |||
20 | A | 1283 | 1244 | 5.76 | |||
21 | A | 1239 | 1201 | 7.08 | |||
22 | A | 1220 | 1183 | 9.72 | |||
23 | A | 1172 | 1136 | 0.92 | |||
24 | A | 1129 | 1095 | 0.06 | |||
25 | A | 1070 | 1038 | 0.50 | |||
26 | A | 1052 | 1021 | 1.05 | |||
27 | A | 1036 | 1005 | 0.33 | |||
28 | A | 992 | 962 | 1.50 | |||
29 | A | 955 | 926 | 0.20 | |||
30 | A | 928 | 900 | 0.55 | |||
31 | A | 889 | 863 | 2.53 | |||
32 | A | 849 | 823 | 0.60 | |||
33 | A | 799 | 775 | 1.47 | |||
34 | A | 711 | 690 | 4.45 | |||
35 | A | 677 | 656 | 2.78 | |||
36 | A | 601 | 583 | 0.79 | |||
37 | A | 492 | 477 | 0.17 | |||
38 | A | 377 | 366 | 0.16 | |||
39 | A | 352 | 342 | 0.13 | |||
40 | A | 228 | 221 | 0.11 | |||
41 | A | 195 | 189 | 0.21 | |||
42 | A | 109 | 106 | 2.14 |
A | B | C |
---|---|---|
0.14083 | 0.08525 | 0.06961 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | -1.479 | -0.455 | -0.263 |
C2 | 1.905 | -0.313 | -0.816 |
H3 | 1.238 | -0.251 | -1.691 |
H4 | 2.680 | 0.465 | -0.920 |
H5 | 2.408 | -1.293 | -0.852 |
C6 | -0.015 | -1.164 | 0.634 |
H7 | 0.232 | -2.140 | 0.190 |
H8 | -0.288 | -1.321 | 1.689 |
C9 | 1.130 | -0.145 | 0.497 |
H10 | 1.831 | -0.285 | 1.338 |
C11 | -0.760 | 1.254 | -0.313 |
H12 | -1.525 | 1.975 | 0.009 |
H13 | -0.477 | 1.492 | -1.350 |
C14 | 0.456 | 1.235 | 0.622 |
H15 | 0.119 | 1.381 | 1.662 |
H16 | 1.155 | 2.055 | 0.382 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.4326 | 3.0770 | 4.3103 | 4.0200 | 1.8573 | 2.4435 | 2.4453 | 2.7352 | 3.6817 | 1.8554 | 2.4461 | 2.4453 | 2.7182 | 3.1037 | 3.6955 | C2 | 3.4326 | 1.1020 | 1.1024 | 1.1021 | 2.5527 | 2.6739 | 3.4785 | 1.5340 | 2.1556 | 3.1319 | 4.2045 | 3.0363 | 2.5615 | 3.4922 | 2.7576 | H3 | 3.0770 | 1.1020 | 1.7845 | 1.7765 | 2.7948 | 2.8489 | 3.8597 | 2.1932 | 3.0870 | 2.8558 | 3.9344 | 2.4694 | 2.8581 | 3.8930 | 3.1020 | H4 | 4.3103 | 1.1024 | 1.7845 | 1.7799 | 3.5120 | 3.7428 | 4.3363 | 2.1870 | 2.5265 | 3.5807 | 4.5630 | 3.3477 | 2.8132 | 3.7497 | 2.5594 | H5 | 4.0200 | 1.1021 | 1.7765 | 1.7799 | 2.8458 | 2.5569 | 3.7047 | 2.1847 | 2.4793 | 4.1000 | 5.1852 | 4.0407 | 3.5175 | 4.3253 | 3.7820 | C6 | 1.8573 | 2.5527 | 2.7948 | 3.5120 | 2.8458 | 1.1002 | 1.1009 | 1.5394 | 2.1634 | 2.7015 | 3.5390 | 3.3475 | 2.4457 | 2.7485 | 3.4347 | H7 | 2.4435 | 2.6739 | 2.8489 | 3.7428 | 2.5569 | 1.1002 | 1.7855 | 2.2093 | 2.7052 | 3.5712 | 4.4779 | 4.0080 | 3.4102 | 3.8182 | 4.2996 | H8 | 2.4453 | 3.4785 | 3.8597 | 4.3363 | 3.7047 | 1.1009 | 1.7855 | 2.1941 | 2.3847 | 3.2960 | 3.9014 | 4.1459 | 2.8689 | 2.7334 | 3.8974 | C9 | 2.7352 | 1.5340 | 2.1932 | 2.1870 | 2.1847 | 1.5394 | 2.2093 | 2.1941 | 1.1046 | 2.4864 | 3.4319 | 2.9451 | 1.5407 | 2.1693 | 2.2031 | H10 | 3.6817 | 2.1556 | 3.0870 | 2.5265 | 2.4793 | 2.1634 | 2.7052 | 2.3847 | 1.1046 | 3.4367 | 4.2592 | 3.9646 | 2.1719 | 2.4111 | 2.6174 | C11 | 1.8554 | 3.1319 | 2.8558 | 3.5807 | 4.1000 | 2.7015 | 3.5712 | 3.2960 | 2.4864 | 3.4367 | 1.0995 | 1.1010 | 1.5339 | 2.1652 | 2.1885 | H12 | 2.4461 | 4.2045 | 3.9344 | 4.5630 | 5.1852 | 3.5390 | 4.4779 | 3.9014 | 3.4319 | 4.2592 | 1.0995 | 1.7825 | 2.2017 | 2.4056 | 2.7062 | H13 | 2.4453 | 3.0363 | 2.4694 | 3.3477 | 4.0407 | 3.3475 | 4.0080 | 4.1459 | 2.9451 | 3.9646 | 1.1010 | 1.7825 | 2.1968 | 3.0723 | 2.4455 | C14 | 2.7182 | 2.5615 | 2.8581 | 2.8132 | 3.5175 | 2.4457 | 3.4102 | 2.8689 | 1.5407 | 2.1719 | 1.5339 | 2.2017 | 2.1968 | 1.1029 | 1.1031 | H15 | 3.1037 | 3.4922 | 3.8930 | 3.7497 | 4.3253 | 2.7485 | 3.8182 | 2.7334 | 2.1693 | 2.4111 | 2.1652 | 2.4056 | 3.0723 | 1.1029 | 1.7784 | H16 | 3.6955 | 2.7576 | 3.1020 | 2.5594 | 3.7820 | 3.4347 | 4.2996 | 3.8974 | 2.2031 | 2.6174 | 2.1885 | 2.7062 | 2.4455 | 1.1031 | 1.7784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 108.707 | S1 | C6 | H8 | 108.806 | |
S1 | C6 | C9 | 106.899 | S1 | C11 | H12 | 109.059 | |
S1 | C11 | H13 | 108.925 | S1 | C11 | C14 | 106.255 | |
C2 | C9 | C6 | 112.321 | C2 | C9 | H10 | 108.462 | |
C2 | C9 | C14 | 112.841 | H3 | C2 | H4 | 108.096 | |
H3 | C2 | H5 | 107.411 | H3 | C2 | C9 | 111.562 | |
H4 | C2 | H5 | 107.680 | H4 | C2 | C9 | 111.043 | |
H5 | C2 | C9 | 110.877 | C6 | S1 | C11 | 93.381 | |
C6 | C9 | H10 | 108.703 | C6 | C9 | C14 | 105.131 | |
H7 | C6 | H8 | 108.426 | H7 | C6 | C9 | 112.584 | |
H8 | C6 | C9 | 111.324 | C9 | C14 | C11 | 107.936 | |
C9 | C14 | H15 | 109.166 | C9 | C14 | H16 | 111.815 | |
H10 | C9 | C14 | 109.268 | C11 | C14 | H15 | 109.311 | |
C11 | C14 | H16 | 111.128 | H12 | C11 | H13 | 108.201 | |
H12 | C11 | C14 | 112.401 | H13 | C11 | C14 | 111.916 | |
H15 | C14 | H16 | 107.451 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.085 | |||
2 | C | 0.028 | |||
3 | H | 0.029 | |||
4 | H | 0.015 | |||
5 | H | 0.018 | |||
6 | C | -0.025 | |||
7 | H | 0.034 | |||
8 | H | 0.041 | |||
9 | C | -0.114 | |||
10 | H | -0.014 | |||
11 | C | -0.073 | |||
12 | H | 0.042 | |||
13 | H | 0.045 | |||
14 | C | 0.043 | |||
15 | H | 0.012 | |||
16 | H | 0.005 |
x | y | z | Total | |
---|---|---|---|---|
1.724 | 0.738 | 0.639 | 1.981 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.937 | -0.011 | 0.397 |
y | -0.011 | 10.749 | -0.299 |
z | 0.397 | -0.299 | 8.932 |
<r2> | 196.985 |
---|---|
(<r2>)1/2 | 14.035 |