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 | -550.353946 |
Energy at 298.15K | -550.364454 |
Nuclear repulsion energy | 234.470888 |
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 | 3481 | 3106 | 2.38 | |||
2 | A | 3478 | 3104 | 1.62 | |||
3 | A | 3478 | 3103 | 1.93 | |||
4 | A | 3468 | 3095 | 2.59 | |||
5 | A | 3432 | 3063 | 3.17 | |||
6 | A | 3362 | 3000 | 2.94 | |||
7 | A | 3327 | 2969 | 4.90 | |||
8 | A | 3309 | 2953 | 3.87 | |||
9 | A | 3302 | 2947 | 2.97 | |||
10 | A | 2955 | 2637 | 29.17 | |||
11 | A | 1699 | 1516 | 2.40 | |||
12 | A | 1689 | 1507 | 1.00 | |||
13 | A | 1683 | 1502 | 4.05 | |||
14 | A | 1681 | 1500 | 3.33 | |||
15 | A | 1672 | 1492 | 0.60 | |||
16 | A | 1571 | 1402 | 0.49 | |||
17 | A | 1567 | 1399 | 1.24 | |||
18 | A | 1512 | 1349 | 1.04 | |||
19 | A | 1455 | 1298 | 10.94 | |||
20 | A | 1430 | 1276 | 7.68 | |||
21 | A | 1388 | 1238 | 0.31 | |||
22 | A | 1282 | 1144 | 0.69 | |||
23 | A | 1225 | 1093 | 11.85 | |||
24 | A | 1192 | 1064 | 6.74 | |||
25 | A | 1113 | 993 | 0.46 | |||
26 | A | 1092 | 974 | 7.45 | |||
27 | A | 1060 | 946 | 3.62 | |||
28 | A | 1016 | 906 | 6.53 | |||
29 | A | 934 | 834 | 2.16 | |||
30 | A | 864 | 771 | 5.82 | |||
31 | A | 713 | 637 | 0.14 | |||
32 | A | 468 | 417 | 0.24 | |||
33 | A | 395 | 353 | 0.53 | |||
34 | A | 328 | 292 | 1.67 | |||
35 | A | 248 | 221 | 9.73 | |||
36 | A | 244 | 218 | 1.66 | |||
37 | A | 222 | 198 | 0.03 | |||
38 | A | 195 | 174 | 0.27 | |||
39 | A | 117 | 104 | 0.04 |
A | B | C |
---|---|---|
0.14428 | 0.10076 | 0.06488 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.915 | -1.260 | -0.001 |
H2 | 1.059 | -1.023 | 1.333 |
C3 | 1.304 | 1.542 | -0.003 |
H4 | 1.490 | 1.565 | 1.082 |
H5 | 0.923 | 2.531 | -0.306 |
C6 | 0.270 | 0.426 | -0.364 |
H7 | 0.113 | 0.446 | -1.459 |
C8 | -1.112 | 0.714 | 0.326 |
H9 | -1.418 | 1.747 | 0.081 |
H10 | -0.986 | 0.663 | 1.422 |
C11 | -2.227 | -0.276 | -0.116 |
H12 | -2.443 | -0.163 | -1.189 |
H13 | -1.903 | -1.312 | 0.065 |
H14 | -3.155 | -0.091 | 0.447 |
H15 | 2.262 | 1.366 | -0.516 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3623 | 2.8294 | 3.0800 | 3.8031 | 1.8414 | 2.3833 | 2.8481 | 3.8069 | 3.0561 | 3.2946 | 3.7267 | 2.8192 | 4.2581 | 2.9959 | H2 | 1.3623 | 2.9029 | 2.6360 | 3.9160 | 2.3667 | 3.2933 | 2.9565 | 3.9207 | 2.6519 | 3.6675 | 4.3996 | 3.2342 | 4.4052 | 3.2515 | C3 | 2.8294 | 2.9029 | 1.1014 | 1.1017 | 1.5637 | 2.1767 | 2.5747 | 2.7309 | 2.8372 | 3.9727 | 4.2838 | 4.2937 | 4.7692 | 1.1008 | H4 | 3.0800 | 2.6360 | 1.1014 | 1.7838 | 2.2088 | 3.0992 | 2.8403 | 3.0813 | 2.6578 | 4.3174 | 4.8594 | 4.5636 | 4.9720 | 1.7854 | H5 | 3.8031 | 3.9160 | 1.1017 | 1.7838 | 2.2044 | 2.5158 | 2.8001 | 2.4992 | 3.1815 | 4.2229 | 4.4004 | 4.7845 | 4.9055 | 1.7869 | C6 | 1.8414 | 2.3667 | 1.5637 | 2.2088 | 2.2044 | 1.1061 | 1.5712 | 2.1895 | 2.1970 | 2.6056 | 2.8960 | 2.8156 | 3.5572 | 2.2076 | H7 | 2.3833 | 3.2933 | 2.1767 | 3.0992 | 2.5158 | 1.1061 | 2.1814 | 2.5319 | 3.0916 | 2.7933 | 2.6415 | 3.0791 | 3.8210 | 2.5203 | C8 | 2.8481 | 2.9565 | 2.5747 | 2.8403 | 2.8001 | 1.5712 | 2.1814 | 1.1047 | 1.1047 | 1.5548 | 2.1991 | 2.1906 | 2.1989 | 3.5375 | H9 | 3.8069 | 3.9207 | 2.7309 | 3.0813 | 2.4992 | 2.1895 | 2.5319 | 1.1047 | 1.7773 | 2.1867 | 2.5123 | 3.0970 | 2.5541 | 3.7476 | H10 | 3.0561 | 2.6519 | 2.8372 | 2.6578 | 3.1815 | 2.1970 | 3.0916 | 1.1047 | 1.7773 | 2.1873 | 3.1020 | 2.5656 | 2.4941 | 3.8471 | C11 | 3.2946 | 3.6675 | 3.9727 | 4.3174 | 4.2229 | 2.6056 | 2.7933 | 1.5548 | 2.1867 | 2.1873 | 1.1007 | 1.1011 | 1.1005 | 4.7962 | H12 | 3.7267 | 4.3996 | 4.2838 | 4.8594 | 4.4004 | 2.8960 | 2.6415 | 2.1991 | 2.5123 | 3.1020 | 1.1007 | 1.7845 | 1.7855 | 4.9924 | H13 | 2.8192 | 3.2342 | 4.2937 | 4.5636 | 4.7845 | 2.8156 | 3.0791 | 2.1906 | 3.0970 | 2.5656 | 1.1011 | 1.7845 | 1.7902 | 4.9855 | H14 | 4.2581 | 4.4052 | 4.7692 | 4.9720 | 4.9055 | 3.5572 | 3.8210 | 2.1989 | 2.5541 | 2.4941 | 1.1005 | 1.7855 | 1.7902 | 5.6908 | H15 | 2.9959 | 3.2515 | 1.1008 | 1.7854 | 1.7869 | 2.2076 | 2.5203 | 3.5375 | 3.7476 | 3.8471 | 4.7962 | 4.9924 | 4.9855 | 5.6908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 112.130 | S1 | C6 | H7 | 105.168 | |
S1 | C6 | C8 | 112.903 | H2 | S1 | C6 | 94.055 | |
C3 | C6 | H7 | 108.010 | C3 | C6 | C8 | 110.425 | |
H4 | C3 | H5 | 108.136 | H4 | C3 | C6 | 110.753 | |
H4 | C3 | H15 | 108.332 | H5 | C3 | C6 | 110.395 | |
H5 | C3 | H15 | 108.447 | C6 | C3 | H15 | 110.692 | |
C6 | C8 | H9 | 108.554 | C6 | C8 | H10 | 109.130 | |
C6 | C8 | C11 | 112.921 | H7 | C6 | C8 | 107.866 | |
C8 | C11 | H12 | 110.650 | C8 | C11 | H13 | 109.964 | |
C8 | C11 | H14 | 110.644 | H9 | C8 | H10 | 107.107 | |
H9 | C8 | C11 | 109.455 | H10 | C8 | C11 | 109.502 | |
H12 | C11 | H13 | 108.291 | H12 | C11 | H14 | 108.419 | |
H13 | C11 | H14 | 108.809 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.087 | |||
2 | H | -0.029 | |||
3 | C | -0.221 | |||
4 | H | 0.069 | |||
5 | H | 0.073 | |||
6 | C | -0.127 | |||
7 | H | 0.072 | |||
8 | C | -0.130 | |||
9 | H | 0.068 | |||
10 | H | 0.064 | |||
11 | C | -0.221 | |||
12 | H | 0.070 | |||
13 | H | 0.077 | |||
14 | H | 0.072 | |||
15 | H | 0.075 |
x | y | z | Total | |
---|---|---|---|---|
-0.176 | 0.772 | 0.424 | 0.898 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.099 | -0.374 | 0.245 |
y | -0.374 | 4.713 | -0.236 |
z | 0.245 | -0.236 | 4.224 |
<r2> | 188.517 |
---|---|
(<r2>)1/2 | 13.730 |