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 | -556.410024 |
Energy at 298.15K | -556.420755 |
HF Energy | -556.410024 |
Nuclear repulsion energy | 245.574219 |
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' | 3132 | 3012 | 21.88 | |||
2 | A' | 3116 | 2997 | 24.82 | |||
3 | A' | 3106 | 2987 | 36.03 | |||
4 | A' | 3044 | 2927 | 22.85 | |||
5 | A' | 3035 | 2919 | 33.69 | |||
6 | A' | 2704 | 2601 | 3.55 | |||
7 | A' | 1505 | 1448 | 8.06 | |||
8 | A' | 1491 | 1434 | 10.84 | |||
9 | A' | 1476 | 1420 | 0.28 | |||
10 | A' | 1421 | 1366 | 1.40 | |||
11 | A' | 1392 | 1339 | 13.24 | |||
12 | A' | 1262 | 1214 | 0.61 | |||
13 | A' | 1198 | 1152 | 41.94 | |||
14 | A' | 1057 | 1016 | 1.54 | |||
15 | A' | 947 | 911 | 0.49 | |||
16 | A' | 877 | 844 | 2.54 | |||
17 | A' | 836 | 804 | 1.13 | |||
18 | A' | 597 | 574 | 4.11 | |||
19 | A' | 386 | 371 | 0.79 | |||
20 | A' | 363 | 349 | 0.27 | |||
21 | A' | 292 | 281 | 0.35 | |||
22 | A' | 276 | 266 | 0.43 | |||
23 | A" | 3131 | 3011 | 20.24 | |||
24 | A" | 3125 | 3006 | 6.26 | |||
25 | A" | 3101 | 2983 | 0.64 | |||
26 | A" | 3031 | 2915 | 17.22 | |||
27 | A" | 1492 | 1435 | 9.46 | |||
28 | A" | 1472 | 1416 | 0.12 | |||
29 | A" | 1464 | 1408 | 0.00 | |||
30 | A" | 1392 | 1339 | 14.96 | |||
31 | A" | 1250 | 1202 | 2.60 | |||
32 | A" | 1048 | 1008 | 0.27 | |||
33 | A" | 963 | 926 | 0.01 | |||
34 | A" | 940 | 904 | 0.15 | |||
35 | A" | 395 | 380 | 0.32 | |||
36 | A" | 299 | 287 | 2.01 | |||
37 | A" | 275 | 265 | 0.09 | |||
38 | A" | 243 | 233 | 4.75 | |||
39 | A" | 199 | 191 | 8.03 |
A | B | C |
---|---|---|
0.15083 | 0.10046 | 0.09955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.349 | -0.011 | 0.000 |
S2 | -1.494 | 0.096 | 0.000 |
C3 | 0.829 | 1.435 | 0.000 |
C4 | 0.829 | -0.730 | 1.252 |
C5 | 0.829 | -0.730 | -1.252 |
H6 | -1.733 | -1.228 | 0.000 |
H7 | 1.921 | 1.458 | 0.000 |
H8 | 0.478 | 1.969 | -0.885 |
H9 | 0.478 | 1.969 | 0.885 |
H10 | 1.923 | -0.757 | 1.272 |
H11 | 1.923 | -0.757 | -1.272 |
H12 | 0.479 | -0.225 | 2.153 |
H13 | 0.468 | -1.760 | 1.279 |
H14 | 0.479 | -0.225 | -2.153 |
H15 | 0.468 | -1.760 | -1.279 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8457 | 1.5239 | 1.5218 | 1.5218 | 2.4119 | 2.1516 | 2.1725 | 2.1725 | 2.1564 | 2.1564 | 2.1673 | 2.1701 | 2.1673 | 2.1701 | S2 | 1.8457 | 2.6810 | 2.7647 | 2.7647 | 1.3454 | 3.6764 | 2.8600 | 2.8600 | 3.7436 | 3.7436 | 2.9373 | 2.9882 | 2.9373 | 2.9882 | C3 | 1.5239 | 2.6810 | 2.5017 | 2.5017 | 3.6957 | 1.0926 | 1.0913 | 1.0913 | 2.7606 | 2.7606 | 2.7412 | 3.4609 | 2.7412 | 3.4609 | C4 | 1.5218 | 2.7647 | 2.5017 | 2.5047 | 2.8948 | 2.7478 | 3.4608 | 2.7465 | 1.0943 | 2.7512 | 1.0901 | 1.0916 | 3.4601 | 2.7562 | C5 | 1.5218 | 2.7647 | 2.5017 | 2.5047 | 2.8948 | 2.7478 | 2.7465 | 3.4608 | 2.7512 | 1.0943 | 3.4601 | 2.7562 | 1.0901 | 1.0916 | H6 | 2.4119 | 1.3454 | 3.6957 | 2.8948 | 2.8948 | 4.5354 | 3.9868 | 3.9868 | 3.8993 | 3.8993 | 3.2457 | 2.6010 | 3.2457 | 2.6010 | H7 | 2.1516 | 3.6764 | 1.0926 | 2.7478 | 2.7478 | 4.5354 | 1.7682 | 1.7682 | 2.5542 | 2.5542 | 3.0898 | 3.7554 | 3.0898 | 3.7554 | H8 | 2.1725 | 2.8600 | 1.0913 | 3.4608 | 2.7465 | 3.9868 | 1.7682 | 1.7702 | 3.7642 | 3.1090 | 3.7473 | 4.3115 | 2.5339 | 3.7499 | H9 | 2.1725 | 2.8600 | 1.0913 | 2.7465 | 3.4608 | 3.9868 | 1.7682 | 1.7702 | 3.1090 | 3.7642 | 2.5339 | 3.7499 | 3.7473 | 4.3115 | H10 | 2.1564 | 3.7436 | 2.7606 | 1.0943 | 2.7512 | 3.8993 | 2.5542 | 3.7642 | 3.1090 | 2.5438 | 1.7727 | 1.7667 | 3.7544 | 3.1027 | H11 | 2.1564 | 3.7436 | 2.7606 | 2.7512 | 1.0943 | 3.8993 | 2.5542 | 3.1090 | 3.7642 | 2.5438 | 3.7544 | 3.1027 | 1.7727 | 1.7667 | H12 | 2.1673 | 2.9373 | 2.7412 | 1.0901 | 3.4601 | 3.2457 | 3.0898 | 3.7473 | 2.5339 | 1.7727 | 3.7544 | 1.7667 | 4.3055 | 3.7592 | H13 | 2.1701 | 2.9882 | 3.4609 | 1.0916 | 2.7562 | 2.6010 | 3.7554 | 4.3115 | 3.7499 | 1.7667 | 3.1027 | 1.7667 | 3.7592 | 2.5573 | H14 | 2.1673 | 2.9373 | 2.7412 | 3.4601 | 1.0901 | 3.2457 | 3.0898 | 2.5339 | 3.7473 | 3.7544 | 1.7727 | 4.3055 | 3.7592 | 1.7667 | H15 | 2.1701 | 2.9882 | 3.4609 | 2.7562 | 1.0916 | 2.6010 | 3.7554 | 3.7499 | 4.3115 | 3.1027 | 1.7667 | 3.7592 | 2.5573 | 1.7667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.949 | C1 | C3 | H7 | 109.532 | |
C1 | C3 | H8 | 111.274 | C1 | C3 | H9 | 111.274 | |
C1 | C4 | H10 | 109.957 | C1 | C4 | H12 | 111.072 | |
C1 | C4 | H13 | 111.209 | C1 | C5 | H11 | 109.957 | |
C1 | C5 | H14 | 111.072 | C1 | C5 | H15 | 111.209 | |
S2 | C1 | C3 | 105.033 | S2 | C1 | C4 | 110.000 | |
S2 | C1 | C5 | 110.000 | C3 | C1 | C4 | 110.451 | |
C3 | C1 | C5 | 110.451 | C4 | C1 | C5 | 110.761 | |
H7 | C3 | H8 | 108.127 | H7 | C3 | H9 | 108.127 | |
H8 | C3 | H9 | 108.398 | H10 | C4 | H12 | 108.498 | |
H10 | C4 | H13 | 107.850 | H11 | C5 | H14 | 108.498 | |
H11 | C5 | H15 | 107.850 | H12 | C4 | H13 | 108.149 | |
H14 | C5 | H15 | 108.149 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 1.175 | |||
2 | S | -0.508 | |||
3 | C | -0.917 | |||
4 | C | -0.898 | |||
5 | C | -0.898 | |||
6 | H | 0.053 | |||
7 | H | 0.187 | |||
8 | H | 0.231 | |||
9 | H | 0.231 | |||
10 | H | 0.202 | |||
11 | H | 0.202 | |||
12 | H | 0.243 | |||
13 | H | 0.228 | |||
14 | H | 0.243 | |||
15 | H | 0.228 |
x | y | z | Total | |
---|---|---|---|---|
1.601 | -0.695 | 0.000 | 1.745 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.897 | 0.087 | 0.000 |
y | 0.087 | 10.457 | 0.000 |
z | 0.000 | 0.000 | 10.463 |
<r2> | 164.007 |
---|---|
(<r2>)1/2 | 12.807 |