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 | -554.812567 |
Energy at 298.15K | -554.823112 |
HF Energy | -554.812567 |
Nuclear repulsion energy | 247.280201 |
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' | 3052 | 3052 | 12.61 | |||
2 | A' | 3037 | 3037 | 12.73 | |||
3 | A' | 3025 | 3025 | 28.73 | |||
4 | A' | 2957 | 2957 | 15.65 | |||
5 | A' | 2948 | 2948 | 27.97 | |||
6 | A' | 2616 | 2616 | 1.95 | |||
7 | A' | 1431 | 1431 | 12.05 | |||
8 | A' | 1417 | 1417 | 14.19 | |||
9 | A' | 1399 | 1399 | 0.78 | |||
10 | A' | 1348 | 1348 | 4.30 | |||
11 | A' | 1321 | 1321 | 25.34 | |||
12 | A' | 1229 | 1229 | 0.21 | |||
13 | A' | 1150 | 1150 | 38.39 | |||
14 | A' | 1010 | 1010 | 2.04 | |||
15 | A' | 919 | 919 | 0.36 | |||
16 | A' | 854 | 854 | 1.97 | |||
17 | A' | 826 | 826 | 1.15 | |||
18 | A' | 596 | 596 | 2.68 | |||
19 | A' | 369 | 369 | 0.74 | |||
20 | A' | 354 | 354 | 0.20 | |||
21 | A' | 285 | 285 | 0.27 | |||
22 | A' | 268 | 268 | 0.47 | |||
23 | A" | 3051 | 3051 | 9.13 | |||
24 | A" | 3045 | 3045 | 5.73 | |||
25 | A" | 3022 | 3022 | 0.15 | |||
26 | A" | 2944 | 2944 | 13.99 | |||
27 | A" | 1420 | 1420 | 12.28 | |||
28 | A" | 1395 | 1395 | 0.21 | |||
29 | A" | 1385 | 1385 | 0.00 | |||
30 | A" | 1321 | 1321 | 28.95 | |||
31 | A" | 1218 | 1218 | 1.00 | |||
32 | A" | 1005 | 1005 | 0.73 | |||
33 | A" | 916 | 916 | 0.03 | |||
34 | A" | 910 | 910 | 0.27 | |||
35 | A" | 381 | 381 | 0.34 | |||
36 | A" | 295 | 295 | 2.63 | |||
37 | A" | 270 | 270 | 0.07 | |||
38 | A" | 236 | 236 | 3.61 | |||
39 | A" | 195 | 195 | 7.93 |
A | B | C |
---|---|---|
0.15324 | 0.10243 | 0.10146 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.344 | -0.013 | 0.000 |
S2 | -1.477 | 0.100 | 0.000 |
C3 | 0.819 | 1.420 | 0.000 |
C4 | 0.819 | -0.725 | 1.240 |
C5 | 0.819 | -0.725 | -1.240 |
H6 | -1.705 | -1.235 | 0.000 |
H7 | 1.920 | 1.441 | 0.000 |
H8 | 0.466 | 1.957 | -0.892 |
H9 | 0.466 | 1.957 | 0.892 |
H10 | 1.921 | -0.752 | 1.260 |
H11 | 1.921 | -0.752 | -1.260 |
H12 | 0.465 | -0.216 | 2.147 |
H13 | 0.455 | -1.763 | 1.266 |
H14 | 0.465 | -0.216 | -2.147 |
H15 | 0.455 | -1.763 | -1.266 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8249 | 1.5092 | 1.5067 | 1.5067 | 2.3864 | 2.1438 | 2.1654 | 2.1654 | 2.1495 | 2.1495 | 2.1596 | 2.1623 | 2.1596 | 2.1623 | S2 | 1.8249 | 2.6484 | 2.7368 | 2.7368 | 1.3547 | 3.6520 | 2.8315 | 2.8315 | 3.7230 | 3.7230 | 2.9119 | 2.9671 | 2.9119 | 2.9671 | C3 | 1.5092 | 2.6484 | 2.4773 | 2.4773 | 3.6635 | 1.1008 | 1.0997 | 1.0997 | 2.7421 | 2.7421 | 2.7218 | 3.4440 | 2.7218 | 3.4440 | C4 | 1.5067 | 2.7368 | 2.4773 | 2.4801 | 2.8583 | 2.7279 | 3.4441 | 2.7269 | 1.1026 | 2.7321 | 1.0984 | 1.0999 | 3.4430 | 2.7363 | C5 | 1.5067 | 2.7368 | 2.4773 | 2.4801 | 2.8583 | 2.7279 | 2.7269 | 3.4441 | 2.7321 | 1.1026 | 3.4430 | 2.7363 | 1.0984 | 1.0999 | H6 | 2.3864 | 1.3547 | 3.6635 | 2.8583 | 2.8583 | 4.5060 | 3.9620 | 3.9620 | 3.8692 | 3.8692 | 3.2182 | 2.5585 | 3.2182 | 2.5585 | H7 | 2.1438 | 3.6520 | 1.1008 | 2.7279 | 2.7279 | 4.5060 | 1.7821 | 1.7821 | 2.5295 | 2.5295 | 3.0773 | 3.7431 | 3.0773 | 3.7431 | H8 | 2.1654 | 2.8315 | 1.0997 | 3.4441 | 2.7269 | 3.9620 | 1.7821 | 1.7846 | 3.7533 | 3.0969 | 3.7355 | 4.2998 | 2.5085 | 3.7378 | H9 | 2.1654 | 2.8315 | 1.0997 | 2.7269 | 3.4441 | 3.9620 | 1.7821 | 1.7846 | 3.0969 | 3.7533 | 2.5085 | 3.7378 | 3.7355 | 4.2998 | H10 | 2.1495 | 3.7230 | 2.7421 | 1.1026 | 2.7321 | 3.8692 | 2.5295 | 3.7533 | 3.0969 | 2.5195 | 1.7874 | 1.7805 | 3.7432 | 3.0899 | H11 | 2.1495 | 3.7230 | 2.7421 | 2.7321 | 1.1026 | 3.8692 | 2.5295 | 3.0969 | 3.7533 | 2.5195 | 3.7432 | 3.0899 | 1.7874 | 1.7805 | H12 | 2.1596 | 2.9119 | 2.7218 | 1.0984 | 3.4430 | 3.2182 | 3.0773 | 3.7355 | 2.5085 | 1.7874 | 3.7432 | 1.7801 | 4.2933 | 3.7465 | H13 | 2.1623 | 2.9671 | 3.4440 | 1.0999 | 2.7363 | 2.5585 | 3.7431 | 4.2998 | 3.7378 | 1.7805 | 3.0899 | 1.7801 | 3.7465 | 2.5313 | H14 | 2.1596 | 2.9119 | 2.7218 | 3.4430 | 1.0984 | 3.2182 | 3.0773 | 2.5085 | 3.7355 | 3.7432 | 1.7874 | 4.2933 | 3.7465 | 1.7801 | H15 | 2.1623 | 2.9671 | 3.4440 | 2.7363 | 1.0999 | 2.5585 | 3.7431 | 3.7378 | 4.2998 | 3.0899 | 1.7805 | 3.7465 | 2.5313 | 1.7801 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.151 | C1 | C3 | H7 | 109.456 | |
C1 | C3 | H8 | 111.239 | C1 | C3 | H9 | 111.239 | |
C1 | C4 | H10 | 109.959 | C1 | C4 | H12 | 111.021 | |
C1 | C4 | H13 | 111.146 | C1 | C5 | H11 | 109.959 | |
C1 | C5 | H14 | 111.021 | C1 | C5 | H15 | 111.146 | |
S2 | C1 | C3 | 104.795 | S2 | C1 | C4 | 110.100 | |
S2 | C1 | C5 | 110.100 | C3 | C1 | C4 | 110.457 | |
C3 | C1 | C5 | 110.457 | C4 | C1 | C5 | 110.776 | |
H7 | C3 | H8 | 108.167 | H7 | C3 | H9 | 108.167 | |
H8 | C3 | H9 | 108.473 | H10 | C4 | H12 | 108.599 | |
H10 | C4 | H13 | 107.874 | H11 | C5 | H14 | 108.599 | |
H11 | C5 | H15 | 107.874 | H12 | C4 | H13 | 108.143 | |
H14 | C5 | H15 | 108.143 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.696 | |||
2 | S | -0.198 | |||
3 | C | -0.291 | |||
4 | C | -0.315 | |||
5 | C | -0.315 | |||
6 | H | 0.153 | |||
7 | H | 0.191 | |||
8 | H | 0.189 | |||
9 | H | 0.189 | |||
10 | H | 0.187 | |||
11 | H | 0.187 | |||
12 | H | 0.181 | |||
13 | H | 0.177 | |||
14 | H | 0.181 | |||
15 | H | 0.177 |
x | y | z | Total | |
---|---|---|---|---|
1.564 | -0.677 | 0.000 | 1.704 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.231 | 0.078 | 0.000 |
y | 0.078 | 10.792 | 0.000 |
z | 0.000 | 0.000 | 10.845 |
<r2> | 161.927 |
---|---|
(<r2>)1/2 | 12.725 |