Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -44.357759 |
Energy at 298.15K | -44.369544 |
Nuclear repulsion energy | 134.885384 |
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 | 3114 | 3034 | 31.30 | |||
2 | A | 3107 | 3028 | 23.58 | |||
3 | A | 3078 | 2999 | 51.23 | |||
4 | A | 3067 | 2989 | 56.47 | |||
5 | A | 3052 | 2974 | 41.12 | |||
6 | A | 3040 | 2963 | 8.54 | |||
7 | A | 3036 | 2959 | 65.73 | |||
8 | A | 3001 | 2924 | 58.78 | |||
9 | A | 2985 | 2909 | 39.17 | |||
10 | A | 2981 | 2905 | 13.85 | |||
11 | A | 1530 | 1491 | 6.87 | |||
12 | A | 1522 | 1483 | 2.64 | |||
13 | A | 1512 | 1473 | 6.78 | |||
14 | A | 1502 | 1463 | 1.92 | |||
15 | A | 1498 | 1460 | 7.09 | |||
16 | A | 1429 | 1392 | 13.24 | |||
17 | A | 1377 | 1342 | 4.28 | |||
18 | A | 1349 | 1315 | 6.33 | |||
19 | A | 1319 | 1285 | 3.93 | |||
20 | A | 1299 | 1265 | 9.60 | |||
21 | A | 1254 | 1222 | 15.26 | |||
22 | A | 1234 | 1203 | 5.76 | |||
23 | A | 1180 | 1150 | 1.69 | |||
24 | A | 1143 | 1114 | 0.05 | |||
25 | A | 1082 | 1054 | 0.73 | |||
26 | A | 1062 | 1035 | 1.21 | |||
27 | A | 1046 | 1020 | 0.63 | |||
28 | A | 996 | 970 | 2.46 | |||
29 | A | 963 | 939 | 0.25 | |||
30 | A | 929 | 905 | 1.53 | |||
31 | A | 899 | 877 | 3.97 | |||
32 | A | 854 | 832 | 1.05 | |||
33 | A | 784 | 764 | 2.51 | |||
34 | A | 696 | 679 | 6.12 | |||
35 | A | 645 | 629 | 3.92 | |||
36 | A | 579 | 565 | 1.10 | |||
37 | A | 476 | 464 | 0.30 | |||
38 | A | 371 | 362 | 0.21 | |||
39 | A | 348 | 340 | 0.28 | |||
40 | A | 220 | 214 | 0.15 | |||
41 | A | 188 | 184 | 0.35 | |||
42 | A | 108 | 105 | 3.01 |
A | B | C |
---|---|---|
0.13631 | 0.08212 | 0.06681 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.539 | 0.981 | -0.522 |
C2 | -1.770 | -0.164 | -0.721 |
H3 | -1.182 | -0.097 | -1.646 |
H4 | -2.273 | -1.141 | -0.702 |
H5 | -2.545 | 0.613 | -0.763 |
C6 | -0.064 | 1.351 | 0.477 |
H7 | -0.603 | 2.153 | -0.036 |
H8 | 0.234 | 1.689 | 1.475 |
C9 | -0.873 | 0.023 | 0.533 |
H10 | -1.519 | 0.043 | 1.425 |
C11 | 1.294 | -0.918 | -0.362 |
H12 | 2.247 | -1.359 | -0.057 |
H13 | 1.011 | -1.309 | -1.345 |
C14 | 0.179 | -1.118 | 0.696 |
H15 | 0.618 | -1.067 | 1.702 |
H16 | -0.290 | -2.107 | 0.586 |
S1 | C2 | H3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | C11 | H12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 3.5072 | 3.1359 | 4.3668 | 4.1081 | 1.9248 | 2.4899 | 2.4884 | 2.8018 | 3.7452 | 1.9223 | 2.4893 | 2.4902 | 2.7824 | 3.1610 | 3.7564 | C2 | 3.5072 | 1.0978 | 1.0988 | 1.0986 | 2.5768 | 2.6829 | 3.5031 | 1.5532 | 2.1709 | 3.1755 | 4.2431 | 3.0714 | 2.5907 | 3.5194 | 2.7700 | H3 | 3.1359 | 1.0978 | 1.7806 | 1.7724 | 2.8027 | 2.8266 | 3.8649 | 2.2044 | 3.0931 | 2.9078 | 3.9849 | 2.5241 | 2.8944 | 3.9232 | 3.1334 | H4 | 4.3668 | 1.0988 | 1.7806 | 1.7756 | 3.5323 | 3.7521 | 4.3624 | 2.2000 | 2.5485 | 3.5901 | 4.5712 | 3.3510 | 2.8219 | 3.7604 | 2.5545 | H5 | 4.1081 | 1.0986 | 1.7724 | 1.7756 | 2.8704 | 2.5828 | 3.7270 | 2.1965 | 2.4832 | 4.1527 | 5.2302 | 4.0841 | 3.5413 | 4.3477 | 3.7820 | C6 | 1.9248 | 2.5768 | 2.8027 | 3.5323 | 2.8704 | 1.0945 | 1.0950 | 1.5557 | 2.1740 | 2.7744 | 3.6015 | 3.3984 | 2.4900 | 2.7947 | 3.4667 | H7 | 2.4899 | 2.6829 | 2.8266 | 3.7521 | 2.5828 | 1.0945 | 1.7887 | 2.2209 | 2.7248 | 3.6249 | 4.5235 | 4.0378 | 3.4415 | 3.8574 | 4.3164 | H8 | 2.4884 | 3.5031 | 3.8649 | 4.3624 | 3.7270 | 1.0950 | 1.7887 | 2.2108 | 2.4051 | 3.3613 | 3.9614 | 4.1884 | 2.9135 | 2.7919 | 3.9337 | C9 | 2.8018 | 1.5532 | 2.2044 | 2.2000 | 2.1965 | 1.5557 | 2.2209 | 2.2108 | 1.1019 | 2.5266 | 3.4633 | 2.9751 | 1.5599 | 2.1855 | 2.2090 | H10 | 3.7452 | 2.1709 | 3.0931 | 2.5485 | 2.4832 | 2.1740 | 2.7248 | 2.4051 | 1.1019 | 3.4691 | 4.2838 | 3.9882 | 2.1823 | 2.4239 | 2.6153 | C11 | 1.9223 | 3.1755 | 2.9078 | 3.5901 | 4.1527 | 2.7744 | 3.6249 | 3.3613 | 2.5266 | 3.4691 | 1.0936 | 1.0944 | 1.5504 | 2.1775 | 2.1954 | H12 | 2.4893 | 4.2431 | 3.9849 | 4.5712 | 5.2302 | 3.6015 | 4.5235 | 3.9614 | 3.4633 | 4.2838 | 1.0936 | 1.7856 | 2.2147 | 2.4157 | 2.7218 | H13 | 2.4902 | 3.0714 | 2.5241 | 3.3510 | 4.0841 | 3.3984 | 4.0378 | 4.1884 | 2.9751 | 3.9882 | 1.0944 | 1.7856 | 2.2123 | 3.0818 | 2.4612 | C14 | 2.7824 | 2.5907 | 2.8944 | 2.8219 | 3.5413 | 2.4900 | 3.4415 | 2.9135 | 1.5599 | 2.1823 | 1.5504 | 2.2147 | 2.2123 | 1.0992 | 1.0998 | H15 | 3.1610 | 3.5194 | 3.9232 | 3.7604 | 4.3477 | 2.7947 | 3.8574 | 2.7919 | 2.1855 | 2.4239 | 2.1775 | 2.4157 | 3.0818 | 1.0992 | 1.7750 | H16 | 3.7564 | 2.7700 | 3.1334 | 2.5545 | 3.7820 | 3.4667 | 4.3164 | 3.9337 | 2.2090 | 2.6153 | 2.1954 | 2.7218 | 2.4612 | 1.0998 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | H7 | 107.928 | S1 | C6 | H8 | 107.803 | |
S1 | C6 | C9 | 106.745 | S1 | C11 | H12 | 108.090 | |
S1 | C11 | H13 | 108.115 | S1 | C11 | C14 | 105.998 | |
C2 | C9 | C6 | 111.964 | C2 | C9 | H10 | 108.507 | |
C2 | C9 | C14 | 112.650 | H3 | C2 | H4 | 108.314 | |
H3 | C2 | H5 | 107.595 | H3 | C2 | C9 | 111.357 | |
H4 | C2 | H5 | 107.806 | H4 | C2 | C9 | 110.946 | |
H5 | C2 | C9 | 110.680 | C6 | S1 | C11 | 92.306 | |
C6 | C9 | H10 | 108.574 | C6 | C9 | C14 | 106.109 | |
H7 | C6 | H8 | 109.565 | H7 | C6 | C9 | 112.710 | |
H8 | C6 | C9 | 111.860 | C9 | C14 | C11 | 108.649 | |
C9 | C14 | H15 | 109.322 | C9 | C14 | H16 | 111.131 | |
H10 | C9 | C14 | 108.924 | C11 | C14 | H15 | 109.348 | |
C11 | C14 | H16 | 110.722 | H12 | C11 | H13 | 109.380 | |
H12 | C11 | C14 | 112.633 | H13 | C11 | C14 | 112.390 | |
H15 | C14 | H16 | 107.643 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.224 | |||
2 | C | -0.518 | |||
3 | H | 0.165 | |||
4 | H | 0.145 | |||
5 | H | 0.148 | |||
6 | C | -0.598 | |||
7 | H | 0.182 | |||
8 | H | 0.183 | |||
9 | C | 0.073 | |||
10 | H | 0.142 | |||
11 | C | -0.572 | |||
12 | H | 0.180 | |||
13 | H | 0.183 | |||
14 | C | -0.232 | |||
15 | H | 0.150 | |||
16 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
-1.745 | -1.386 | 1.047 | 2.462 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.584 | 0.082 | -0.757 |
y | 0.082 | 11.534 | -0.062 |
z | -0.757 | -0.062 | 9.566 |
<r2> | 149.095 |
---|---|
(<r2>)1/2 | 12.210 |