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 | -556.240975 |
Energy at 298.15K | -556.251594 |
Nuclear repulsion energy | 235.162112 |
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 | 3071 | 3054 | 15.14 | |||
2 | A | 3063 | 3045 | 15.07 | |||
3 | A | 3048 | 3030 | 30.01 | |||
4 | A | 3035 | 3017 | 25.50 | |||
5 | A | 2986 | 2969 | 24.91 | |||
6 | A | 2969 | 2952 | 22.73 | |||
7 | A | 2964 | 2947 | 13.25 | |||
8 | A | 2960 | 2943 | 27.18 | |||
9 | A | 2942 | 2925 | 22.96 | |||
10 | A | 2591 | 2576 | 7.00 | |||
11 | A | 1431 | 1423 | 4.37 | |||
12 | A | 1417 | 1409 | 2.79 | |||
13 | A | 1415 | 1407 | 9.01 | |||
14 | A | 1409 | 1401 | 7.79 | |||
15 | A | 1400 | 1391 | 0.54 | |||
16 | A | 1343 | 1336 | 7.83 | |||
17 | A | 1339 | 1331 | 1.87 | |||
18 | A | 1320 | 1312 | 1.13 | |||
19 | A | 1266 | 1259 | 10.52 | |||
20 | A | 1248 | 1241 | 2.83 | |||
21 | A | 1213 | 1206 | 5.36 | |||
22 | A | 1136 | 1130 | 2.43 | |||
23 | A | 1097 | 1091 | 2.27 | |||
24 | A | 1073 | 1067 | 7.36 | |||
25 | A | 1024 | 1018 | 0.90 | |||
26 | A | 968 | 962 | 7.80 | |||
27 | A | 938 | 932 | 3.53 | |||
28 | A | 840 | 835 | 2.96 | |||
29 | A | 827 | 823 | 5.33 | |||
30 | A | 765 | 760 | 7.40 | |||
31 | A | 587 | 583 | 4.53 | |||
32 | A | 445 | 443 | 0.32 | |||
33 | A | 369 | 367 | 0.68 | |||
34 | A | 320 | 319 | 1.69 | |||
35 | A | 250 | 249 | 0.03 | |||
36 | A | 230 | 229 | 2.23 | |||
37 | A | 216 | 214 | 6.70 | |||
38 | A | 207 | 206 | 7.67 | |||
39 | A | 115 | 115 | 0.05 |
A | B | C |
---|---|---|
0.14679 | 0.10052 | 0.06523 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.973 | -1.224 | -0.007 |
H2 | 1.154 | -1.018 | 1.335 |
C3 | 1.226 | 1.569 | -0.010 |
H4 | 1.416 | 1.611 | 1.083 |
H5 | 0.817 | 2.556 | -0.316 |
C6 | 0.238 | 0.451 | -0.348 |
H7 | 0.092 | 0.412 | -1.451 |
C8 | -1.129 | 0.652 | 0.326 |
H9 | -1.455 | 1.695 | 0.108 |
H10 | -0.991 | 0.603 | 1.430 |
C11 | -2.217 | -0.328 | -0.113 |
H12 | -2.414 | -0.246 | -1.203 |
H13 | -1.914 | -1.374 | 0.094 |
H14 | -3.171 | -0.130 | 0.415 |
H15 | 2.197 | 1.417 | -0.518 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3696 | 2.8045 | 3.0697 | 3.7956 | 1.8608 | 2.3531 | 2.8369 | 3.7980 | 3.0427 | 3.3153 | 3.7229 | 2.8928 | 4.3066 | 2.9561 | H2 | 1.3696 | 2.9165 | 2.6539 | 3.9510 | 2.4143 | 3.3065 | 3.0032 | 3.9583 | 2.6901 | 3.7337 | 4.4465 | 3.3290 | 4.5102 | 3.2330 | C3 | 2.8045 | 2.9165 | 1.1106 | 1.1112 | 1.5298 | 2.1683 | 2.5501 | 2.6864 | 2.8144 | 3.9327 | 4.2390 | 4.3050 | 4.7332 | 1.1065 | H4 | 3.0697 | 2.6539 | 1.1106 | 1.7916 | 2.1865 | 3.1005 | 2.8233 | 3.0325 | 2.6317 | 4.2883 | 4.8316 | 4.5800 | 4.9513 | 1.7926 | H5 | 3.7956 | 3.9510 | 1.1112 | 1.7916 | 2.1830 | 2.5316 | 2.7976 | 2.4662 | 3.1827 | 4.1908 | 4.3676 | 4.8030 | 4.8634 | 1.8006 | C6 | 1.8608 | 2.4143 | 1.5298 | 2.1865 | 2.1830 | 1.1133 | 1.5375 | 2.1492 | 2.1664 | 2.5864 | 2.8725 | 2.8561 | 3.5413 | 2.1915 | H7 | 2.3531 | 3.3065 | 2.1683 | 3.1005 | 2.5316 | 1.1133 | 2.1693 | 2.5432 | 3.0833 | 2.7689 | 2.6026 | 3.0981 | 3.7975 | 2.5131 | C8 | 2.8369 | 3.0032 | 2.5501 | 2.8233 | 2.7976 | 1.5375 | 2.1693 | 1.1141 | 1.1136 | 1.5285 | 2.1898 | 2.1845 | 2.1880 | 3.5167 | H9 | 3.7980 | 3.9583 | 2.6864 | 3.0325 | 2.4662 | 2.1492 | 2.5432 | 1.1141 | 1.7759 | 2.1729 | 2.5311 | 3.1026 | 2.5238 | 3.7158 | H10 | 3.0427 | 2.6901 | 2.8144 | 2.6317 | 3.1827 | 2.1664 | 3.0833 | 1.1136 | 1.7759 | 2.1803 | 3.1115 | 2.5585 | 2.5143 | 3.8239 | C11 | 3.3153 | 3.7337 | 3.9327 | 4.2883 | 4.1908 | 2.5864 | 2.7689 | 1.5285 | 2.1729 | 2.1803 | 1.1105 | 1.1084 | 1.1083 | 4.7644 | H12 | 3.7229 | 4.4465 | 4.2390 | 4.8316 | 4.3676 | 2.8725 | 2.6026 | 2.1898 | 2.5311 | 3.1115 | 1.1105 | 1.7901 | 1.7904 | 4.9501 | H13 | 2.8928 | 3.3290 | 4.3050 | 4.5800 | 4.8030 | 2.8561 | 3.0981 | 2.1845 | 3.1026 | 2.5585 | 1.1084 | 1.7901 | 1.7971 | 5.0072 | H14 | 4.3066 | 4.5102 | 4.7332 | 4.9513 | 4.8634 | 3.5413 | 3.7975 | 2.1880 | 2.5238 | 2.5143 | 1.1083 | 1.7904 | 1.7971 | 5.6645 | H15 | 2.9561 | 3.2330 | 1.1065 | 1.7926 | 1.8006 | 2.1915 | 2.5131 | 3.5167 | 3.7158 | 3.8239 | 4.7644 | 4.9501 | 5.0072 | 5.6645 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 111.238 | S1 | C6 | H7 | 101.630 | |
S1 | C6 | C8 | 112.848 | H2 | S1 | C6 | 95.524 | |
C3 | C6 | H7 | 109.231 | C3 | C6 | C8 | 112.483 | |
H4 | C3 | H5 | 107.484 | H4 | C3 | C6 | 110.813 | |
H4 | C3 | H15 | 107.907 | H5 | C3 | C6 | 110.495 | |
H5 | C3 | H15 | 108.559 | C6 | C3 | H15 | 111.447 | |
C6 | C8 | H9 | 107.220 | C6 | C8 | H10 | 108.544 | |
C6 | C8 | C11 | 115.044 | H7 | C6 | C8 | 108.790 | |
C8 | C11 | H12 | 111.171 | C8 | C11 | H13 | 110.874 | |
C8 | C11 | H14 | 111.158 | H9 | C8 | H10 | 105.722 | |
H9 | C8 | C11 | 109.629 | H10 | C8 | C11 | 110.234 | |
H12 | C11 | H13 | 107.565 | H12 | C11 | H14 | 107.593 | |
H13 | C11 | H14 | 108.328 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.101 | |||
2 | H | 0.080 | |||
3 | C | 0.011 | |||
4 | H | 0.031 | |||
5 | H | 0.033 | |||
6 | C | -0.230 | |||
7 | H | 0.056 | |||
8 | C | -0.022 | |||
9 | H | 0.024 | |||
10 | H | 0.019 | |||
11 | C | -0.043 | |||
12 | H | 0.029 | |||
13 | H | 0.043 | |||
14 | H | 0.028 | |||
15 | H | 0.040 |
x | y | z | Total | |
---|---|---|---|---|
-0.495 | 1.429 | 0.466 | 1.582 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.065 | -0.298 | 0.233 |
y | -0.298 | 10.228 | -0.152 |
z | 0.233 | -0.152 | 8.508 |
<r2> | 190.096 |
---|---|
(<r2>)1/2 | 13.788 |