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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -556.619981 |
Energy at 298.15K | |
HF Energy | -556.619981 |
Nuclear repulsion energy | 223.337023 |
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' | 3154 | 3001 | 31.79 | |||
2 | A' | 3090 | 2940 | 35.51 | |||
3 | A' | 3068 | 2920 | 41.30 | |||
4 | A' | 3065 | 2917 | 12.57 | |||
5 | A' | 3056 | 2907 | 9.81 | |||
6 | A' | 2737 | 2604 | 16.27 | |||
7 | A' | 1525 | 1451 | 5.20 | |||
8 | A' | 1513 | 1440 | 1.43 | |||
9 | A' | 1505 | 1432 | 1.91 | |||
10 | A' | 1500 | 1428 | 1.17 | |||
11 | A' | 1430 | 1361 | 2.92 | |||
12 | A' | 1416 | 1347 | 5.37 | |||
13 | A' | 1352 | 1286 | 10.33 | |||
14 | A' | 1266 | 1205 | 23.51 | |||
15 | A' | 1150 | 1094 | 2.39 | |||
16 | A' | 1092 | 1039 | 0.47 | |||
17 | A' | 1056 | 1005 | 0.56 | |||
18 | A' | 942 | 896 | 3.48 | |||
19 | A' | 866 | 824 | 1.58 | |||
20 | A' | 765 | 728 | 3.61 | |||
21 | A' | 393 | 374 | 0.91 | |||
22 | A' | 323 | 308 | 1.03 | |||
23 | A' | 154 | 147 | 1.61 | |||
24 | A" | 3152 | 3000 | 45.05 | |||
25 | A" | 3148 | 2995 | 22.20 | |||
26 | A" | 3114 | 2963 | 15.89 | |||
27 | A" | 3091 | 2941 | 3.01 | |||
28 | A" | 1516 | 1443 | 7.50 | |||
29 | A" | 1345 | 1280 | 0.20 | |||
30 | A" | 1320 | 1256 | 0.74 | |||
31 | A" | 1240 | 1180 | 0.65 | |||
32 | A" | 1090 | 1037 | 0.96 | |||
33 | A" | 935 | 890 | 2.08 | |||
34 | A" | 799 | 760 | 0.01 | |||
35 | A" | 746 | 710 | 5.06 | |||
36 | A" | 252 | 240 | 0.02 | |||
37 | A" | 183 | 174 | 19.31 | |||
38 | A" | 113 | 107 | 1.61 | |||
39 | A" | 99 | 94 | 4.70 |
A | B | C |
---|---|---|
0.53485 | 0.04451 | 0.04239 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.383 | -1.848 | 0.000 |
C2 | -0.230 | -0.985 | 0.000 |
C3 | 0.000 | 0.521 | 0.000 |
C4 | -1.308 | 1.309 | 0.000 |
C5 | -1.086 | 2.817 | 0.000 |
H6 | 0.901 | -3.102 | 0.000 |
H7 | -0.797 | -1.281 | 0.887 |
H8 | -0.797 | -1.281 | -0.887 |
H9 | 0.595 | 0.797 | -0.878 |
H10 | 0.595 | 0.797 | 0.878 |
H11 | -1.903 | 1.025 | 0.877 |
H12 | -1.903 | 1.025 | -0.877 |
H13 | -2.035 | 3.359 | 0.000 |
H14 | -0.522 | 3.133 | 0.883 |
H15 | -0.522 | 3.133 | -0.883 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8299 | 2.7430 | 4.1487 | 5.2783 | 1.3436 | 2.4210 | 2.4210 | 2.8962 | 2.8962 | 4.4525 | 4.4525 | 6.2287 | 5.4058 | 5.4058 | C2 | 1.8299 | 1.5233 | 2.5347 | 3.8972 | 2.3999 | 1.0930 | 1.0930 | 2.1512 | 2.1512 | 2.7583 | 2.7583 | 4.7039 | 4.2220 | 4.2220 | C3 | 2.7430 | 1.5233 | 1.5274 | 2.5402 | 3.7328 | 2.1603 | 2.1603 | 1.0963 | 1.0963 | 2.1551 | 2.1551 | 3.4924 | 2.8066 | 2.8066 | C4 | 4.1487 | 2.5347 | 1.5274 | 1.5244 | 4.9330 | 2.7848 | 2.7848 | 2.1578 | 2.1578 | 1.0967 | 1.0967 | 2.1749 | 2.1737 | 2.1737 | C5 | 5.2783 | 3.8972 | 2.5402 | 1.5244 | 6.2434 | 4.2027 | 4.2027 | 2.7710 | 2.7710 | 2.1555 | 2.1555 | 1.0928 | 1.0940 | 1.0940 | H6 | 1.3436 | 2.3999 | 3.7328 | 4.9330 | 6.2434 | 2.6426 | 2.6426 | 4.0081 | 4.0081 | 5.0658 | 5.0658 | 7.0964 | 6.4560 | 6.4560 | H7 | 2.4210 | 1.0930 | 2.1603 | 2.7848 | 4.2027 | 2.6426 | 1.7732 | 3.0609 | 2.5009 | 2.5578 | 3.1068 | 4.8833 | 4.4227 | 4.7634 | H8 | 2.4210 | 1.0930 | 2.1603 | 2.7848 | 4.2027 | 2.6426 | 1.7732 | 2.5009 | 3.0609 | 3.1068 | 2.5578 | 4.8833 | 4.7634 | 4.4227 | H9 | 2.8962 | 2.1512 | 1.0963 | 2.1578 | 2.7710 | 4.0081 | 3.0609 | 2.5009 | 1.7568 | 3.0614 | 2.5082 | 3.7752 | 3.1318 | 2.5898 | H10 | 2.8962 | 2.1512 | 1.0963 | 2.1578 | 2.7710 | 4.0081 | 2.5009 | 3.0609 | 1.7568 | 2.5082 | 3.0614 | 3.7752 | 2.5898 | 3.1318 | H11 | 4.4525 | 2.7583 | 2.1551 | 1.0967 | 2.1555 | 5.0658 | 2.5578 | 3.1068 | 3.0614 | 2.5082 | 1.7537 | 2.4963 | 2.5198 | 3.0733 | H12 | 4.4525 | 2.7583 | 2.1551 | 1.0967 | 2.1555 | 5.0658 | 3.1068 | 2.5578 | 2.5082 | 3.0614 | 1.7537 | 2.4963 | 3.0733 | 2.5198 | H13 | 6.2287 | 4.7039 | 3.4924 | 2.1749 | 1.0928 | 7.0964 | 4.8833 | 4.8833 | 3.7752 | 3.7752 | 2.4963 | 2.4963 | 1.7659 | 1.7659 | H14 | 5.4058 | 4.2220 | 2.8066 | 2.1737 | 1.0940 | 6.4560 | 4.4227 | 4.7634 | 3.1318 | 2.5898 | 2.5198 | 3.0733 | 1.7659 | 1.7653 | H15 | 5.4058 | 4.2220 | 2.8066 | 2.1737 | 1.0940 | 6.4560 | 4.7634 | 4.4227 | 2.5898 | 3.1318 | 3.0733 | 2.5198 | 1.7659 | 1.7653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.440 | S1 | C2 | H7 | 109.239 | |
S1 | C2 | H8 | 109.239 | C2 | S1 | H6 | 97.075 | |
C2 | C3 | C4 | 112.375 | C2 | C3 | H9 | 109.333 | |
C2 | C3 | H10 | 109.333 | C3 | C2 | H7 | 110.238 | |
C3 | C2 | H8 | 110.238 | C3 | C4 | C5 | 112.681 | |
C3 | C4 | H11 | 109.325 | C3 | C4 | H12 | 109.325 | |
C4 | C3 | H9 | 109.564 | C4 | C3 | H10 | 109.564 | |
C4 | C5 | H13 | 111.331 | C4 | C5 | H14 | 111.167 | |
C4 | C5 | H15 | 111.167 | C5 | C4 | H11 | 109.564 | |
C5 | C4 | H12 | 109.564 | H7 | C2 | H8 | 108.422 | |
H9 | C3 | H10 | 106.498 | H11 | C4 | H12 | 106.173 | |
H13 | C5 | H14 | 107.712 | H13 | C5 | H15 | 107.712 | |
H14 | C5 | H15 | 107.571 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.052 | |||
2 | C | -0.403 | |||
3 | C | -0.246 | |||
4 | C | -0.246 | |||
5 | C | -0.397 | |||
6 | H | 0.070 | |||
7 | H | 0.164 | |||
8 | H | 0.164 | |||
9 | H | 0.145 | |||
10 | H | 0.145 | |||
11 | H | 0.128 | |||
12 | H | 0.128 | |||
13 | H | 0.133 | |||
14 | H | 0.134 | |||
15 | H | 0.134 |
x | y | z | Total | |
---|---|---|---|---|
-1.857 | 0.212 | 0.000 | 1.870 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.886 | -1.429 | 0.000 |
y | -1.429 | 10.470 | 0.000 |
z | 0.000 | 0.000 | 7.218 |
<r2> | 261.842 |
---|---|
(<r2>)1/2 | 16.182 |