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 | -556.522875 |
Energy at 298.15K | -556.533422 |
Nuclear repulsion energy | 233.990566 |
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 | 3047 | 3030 | 20.44 | |||
2 | A | 3042 | 3026 | 21.04 | |||
3 | A | 3022 | 3005 | 40.86 | |||
4 | A | 3012 | 2996 | 30.08 | |||
5 | A | 2972 | 2955 | 30.57 | |||
6 | A | 2961 | 2945 | 16.11 | |||
7 | A | 2954 | 2938 | 31.85 | |||
8 | A | 2952 | 2936 | 8.17 | |||
9 | A | 2930 | 2914 | 24.96 | |||
10 | A | 2577 | 2563 | 7.70 | |||
11 | A | 1473 | 1465 | 2.95 | |||
12 | A | 1461 | 1453 | 5.55 | |||
13 | A | 1459 | 1451 | 0.76 | |||
14 | A | 1455 | 1447 | 5.52 | |||
15 | A | 1440 | 1432 | 0.66 | |||
16 | A | 1374 | 1367 | 4.26 | |||
17 | A | 1374 | 1366 | 0.38 | |||
18 | A | 1335 | 1327 | 3.07 | |||
19 | A | 1291 | 1283 | 12.68 | |||
20 | A | 1271 | 1264 | 4.15 | |||
21 | A | 1235 | 1228 | 6.94 | |||
22 | A | 1144 | 1138 | 1.67 | |||
23 | A | 1087 | 1081 | 8.56 | |||
24 | A | 1081 | 1075 | 2.48 | |||
25 | A | 997 | 991 | 0.10 | |||
26 | A | 976 | 971 | 5.33 | |||
27 | A | 944 | 938 | 3.49 | |||
28 | A | 848 | 844 | 4.01 | |||
29 | A | 812 | 808 | 4.86 | |||
30 | A | 770 | 765 | 6.42 | |||
31 | A | 564 | 561 | 6.07 | |||
32 | A | 440 | 438 | 0.38 | |||
33 | A | 363 | 361 | 0.62 | |||
34 | A | 320 | 319 | 1.14 | |||
35 | A | 246 | 244 | 0.12 | |||
36 | A | 226 | 225 | 1.15 | |||
37 | A | 209 | 208 | 4.58 | |||
38 | A | 198 | 197 | 9.41 | |||
39 | A | 108 | 107 | 0.04 |
A | B | C |
---|---|---|
0.14587 | 0.09828 | 0.06414 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.016 | -1.213 | -0.007 |
H2 | 1.240 | -1.005 | 1.317 |
C3 | 1.194 | 1.605 | -0.018 |
H4 | 1.396 | 1.655 | 1.065 |
H5 | 0.754 | 2.571 | -0.321 |
C6 | 0.225 | 0.452 | -0.345 |
H7 | 0.073 | 0.407 | -1.437 |
C8 | -1.148 | 0.622 | 0.346 |
H9 | -1.484 | 1.659 | 0.158 |
H10 | -1.011 | 0.541 | 1.439 |
C11 | -2.240 | -0.358 | -0.123 |
H12 | -2.424 | -0.258 | -1.206 |
H13 | -1.949 | -1.400 | 0.074 |
H14 | -3.191 | -0.161 | 0.396 |
H15 | 2.154 | 1.481 | -0.537 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3592 | 2.8241 | 3.0857 | 3.8065 | 1.8747 | 2.3581 | 2.8594 | 3.8111 | 3.0459 | 3.3683 | 3.7659 | 2.9724 | 4.3549 | 2.9724 | H2 | 1.3592 | 2.9318 | 2.6763 | 3.9628 | 2.4320 | 3.3077 | 3.0479 | 3.9818 | 2.7328 | 3.8210 | 4.5105 | 3.4458 | 4.6030 | 3.2329 | C3 | 2.8241 | 2.9318 | 1.1024 | 1.1036 | 1.5405 | 2.1691 | 2.5662 | 2.6838 | 2.8491 | 3.9567 | 4.2389 | 4.3499 | 4.7450 | 1.0989 | H4 | 3.0857 | 2.6763 | 1.1024 | 1.7803 | 2.1916 | 3.0929 | 2.8386 | 3.0192 | 2.6786 | 4.3225 | 4.8379 | 4.6380 | 4.9782 | 1.7807 | H5 | 3.8065 | 3.9628 | 1.1036 | 1.7803 | 2.1838 | 2.5285 | 2.8046 | 2.4638 | 3.2150 | 4.1935 | 4.3459 | 4.8208 | 4.8520 | 1.7878 | C6 | 1.8747 | 2.4320 | 1.5405 | 2.1916 | 2.1838 | 1.1038 | 1.5470 | 2.1514 | 2.1725 | 2.6046 | 2.8747 | 2.8877 | 3.5489 | 2.1944 | H7 | 2.3581 | 3.3077 | 2.1691 | 3.0929 | 2.5285 | 1.1038 | 2.1722 | 2.5560 | 3.0769 | 2.7681 | 2.5942 | 3.1050 | 3.7863 | 2.5089 | C8 | 2.8594 | 3.0479 | 2.5662 | 2.8386 | 2.8046 | 1.5470 | 2.1722 | 1.1062 | 1.1047 | 1.5401 | 2.1930 | 2.1921 | 2.1878 | 3.5251 | H9 | 3.8111 | 3.9818 | 2.6838 | 3.0192 | 2.4638 | 2.1514 | 2.5560 | 1.1062 | 1.7653 | 2.1722 | 2.5329 | 3.0956 | 2.5065 | 3.7082 | H10 | 3.0459 | 2.7328 | 2.8491 | 2.6786 | 3.2150 | 2.1725 | 3.0769 | 1.1047 | 1.7653 | 2.1818 | 3.1035 | 2.5524 | 2.5164 | 3.8482 | C11 | 3.3683 | 3.8210 | 3.9567 | 4.3225 | 4.1935 | 2.6046 | 2.7681 | 1.5401 | 2.1722 | 2.1818 | 1.1028 | 1.0998 | 1.1011 | 4.7815 | H12 | 3.7659 | 4.5105 | 4.2389 | 4.8379 | 4.3459 | 2.8747 | 2.5942 | 2.1930 | 2.5329 | 3.1035 | 1.1028 | 1.7799 | 1.7788 | 4.9426 | H13 | 2.9724 | 3.4458 | 4.3499 | 4.6380 | 4.8208 | 2.8877 | 3.1050 | 2.1921 | 3.0956 | 2.5524 | 1.0998 | 1.7799 | 1.7835 | 5.0513 | H14 | 4.3549 | 4.6030 | 4.7450 | 4.9782 | 4.8520 | 3.5489 | 3.7863 | 2.1878 | 2.5065 | 2.5164 | 1.1011 | 1.7788 | 1.7835 | 5.6689 | H15 | 2.9724 | 3.2329 | 1.0989 | 1.7807 | 1.7878 | 2.1944 | 2.5089 | 3.5251 | 3.7082 | 3.8482 | 4.7815 | 4.9426 | 5.0513 | 5.6689 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 111.194 | S1 | C6 | H7 | 101.536 | |
S1 | C6 | C8 | 113.024 | H2 | S1 | C6 | 96.225 | |
C3 | C6 | H7 | 109.113 | C3 | C6 | C8 | 112.438 | |
H4 | C3 | H5 | 107.611 | H4 | C3 | C6 | 110.954 | |
H4 | C3 | H15 | 107.980 | H5 | C3 | C6 | 110.266 | |
H5 | C3 | H15 | 108.518 | C6 | C3 | H15 | 111.385 | |
C6 | C8 | H9 | 107.188 | C6 | C8 | H10 | 108.881 | |
C6 | C8 | C11 | 115.067 | H7 | C6 | C8 | 108.906 | |
C8 | C11 | H12 | 111.071 | C8 | C11 | H13 | 111.175 | |
C8 | C11 | H14 | 110.758 | H9 | C8 | H10 | 105.968 | |
H9 | C8 | C11 | 109.239 | H10 | C8 | C11 | 110.075 | |
H12 | C11 | H13 | 107.816 | H12 | C11 | H14 | 107.624 | |
H13 | C11 | H14 | 108.255 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.293 | |||
2 | H | 0.142 | |||
3 | C | -0.352 | |||
4 | H | 0.104 | |||
5 | H | 0.100 | |||
6 | C | 0.076 | |||
7 | H | 0.093 | |||
8 | C | -0.120 | |||
9 | H | 0.081 | |||
10 | H | 0.082 | |||
11 | C | -0.351 | |||
12 | H | 0.097 | |||
13 | H | 0.130 | |||
14 | H | 0.095 | |||
15 | H | 0.117 |
x | y | z | Total | |
---|---|---|---|---|
-0.627 | 1.560 | 0.439 | 1.738 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.192 | -0.391 | 0.157 |
y | -0.391 | 10.188 | -0.135 |
z | 0.157 | -0.135 | 8.282 |
<r2> | 192.584 |
---|---|
(<r2>)1/2 | 13.877 |