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 | -556.588965 |
Energy at 298.15K | |
HF Energy | -556.588965 |
Nuclear repulsion energy | 219.894303 |
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' | 3122 | 3003 | 48.03 | |||
2 | A' | 3087 | 2970 | 31.66 | |||
3 | A' | 3046 | 2931 | 34.95 | |||
4 | A' | 3041 | 2926 | 28.32 | |||
5 | A' | 3028 | 2913 | 24.72 | |||
6 | A' | 2519 | 2424 | 64.51 | |||
7 | A' | 1564 | 1504 | 6.47 | |||
8 | A' | 1551 | 1493 | 1.31 | |||
9 | A' | 1544 | 1486 | 1.29 | |||
10 | A' | 1531 | 1473 | 2.55 | |||
11 | A' | 1463 | 1407 | 2.13 | |||
12 | A' | 1411 | 1357 | 4.40 | |||
13 | A' | 1371 | 1319 | 11.65 | |||
14 | A' | 1288 | 1240 | 34.38 | |||
15 | A' | 1148 | 1105 | 3.87 | |||
16 | A' | 1082 | 1041 | 1.93 | |||
17 | A' | 1041 | 1002 | 1.68 | |||
18 | A' | 928 | 893 | 3.15 | |||
19 | A' | 818 | 787 | 3.31 | |||
20 | A' | 696 | 669 | 9.33 | |||
21 | A' | 385 | 370 | 1.35 | |||
22 | A' | 309 | 298 | 2.58 | |||
23 | A' | 148 | 142 | 2.43 | |||
24 | A" | 3155 | 3035 | 34.17 | |||
25 | A" | 3120 | 3002 | 65.43 | |||
26 | A" | 3093 | 2976 | 16.14 | |||
27 | A" | 3060 | 2944 | 6.51 | |||
28 | A" | 1554 | 1495 | 7.88 | |||
29 | A" | 1358 | 1307 | 0.13 | |||
30 | A" | 1336 | 1286 | 0.75 | |||
31 | A" | 1262 | 1214 | 0.48 | |||
32 | A" | 1096 | 1055 | 0.60 | |||
33 | A" | 949 | 913 | 2.28 | |||
34 | A" | 812 | 781 | 0.04 | |||
35 | A" | 759 | 730 | 5.76 | |||
36 | A" | 236 | 227 | 0.00 | |||
37 | A" | 124 | 119 | 1.87 | |||
38 | A" | 99 | 95 | 0.15 | |||
39 | A" | 49i | 47i | 30.08 |
A | B | C |
---|---|---|
0.51826 | 0.04305 | 0.04097 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.379 | -1.916 | 0.000 |
C2 | -0.283 | -0.970 | 0.000 |
C3 | 0.000 | 0.534 | 0.000 |
C4 | -1.303 | 1.361 | 0.000 |
C5 | -1.035 | 2.877 | 0.000 |
H6 | 0.847 | -3.185 | 0.000 |
H7 | -0.838 | -1.268 | 0.893 |
H8 | -0.838 | -1.268 | -0.893 |
H9 | 0.599 | 0.794 | -0.883 |
H10 | 0.599 | 0.794 | 0.883 |
H11 | -1.903 | 1.094 | 0.881 |
H12 | -1.903 | 1.094 | -0.881 |
H13 | -1.973 | 3.443 | 0.000 |
H14 | -0.462 | 3.173 | 0.886 |
H15 | -0.462 | 3.173 | -0.886 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.9120 | 2.8116 | 4.2350 | 5.3664 | 1.3758 | 2.4761 | 2.4761 | 2.9550 | 2.9550 | 4.5400 | 4.5400 | 6.3209 | 5.4842 | 5.4842 | C2 | 1.9120 | 1.5308 | 2.5452 | 3.9198 | 2.4862 | 1.0930 | 1.0930 | 2.1609 | 2.1609 | 2.7686 | 2.7686 | 4.7258 | 4.2412 | 4.2412 | C3 | 2.8116 | 1.5308 | 1.5436 | 2.5610 | 3.8143 | 2.1792 | 2.1792 | 1.0978 | 1.0978 | 2.1709 | 2.1709 | 3.5148 | 2.8221 | 2.8221 | C4 | 4.2350 | 2.5452 | 1.5436 | 1.5387 | 5.0292 | 2.8160 | 2.8160 | 2.1724 | 2.1724 | 1.0992 | 1.0992 | 2.1866 | 2.1856 | 2.1856 | C5 | 5.3664 | 3.9198 | 2.5610 | 1.5387 | 6.3471 | 4.2448 | 4.2448 | 2.7904 | 2.7904 | 2.1696 | 2.1696 | 1.0955 | 1.0965 | 1.0965 | H6 | 1.3758 | 2.4862 | 3.8143 | 5.0292 | 6.3471 | 2.7036 | 2.7036 | 4.0833 | 4.0833 | 5.1626 | 5.1626 | 7.2028 | 6.5519 | 6.5519 | H7 | 2.4761 | 1.0930 | 2.1792 | 2.8160 | 4.2448 | 2.7036 | 1.7861 | 3.0776 | 2.5138 | 2.5918 | 3.1410 | 4.9277 | 4.4578 | 4.7997 | H8 | 2.4761 | 1.0930 | 2.1792 | 2.8160 | 4.2448 | 2.7036 | 1.7861 | 2.5138 | 3.0776 | 3.1410 | 2.5918 | 4.9277 | 4.7997 | 4.4578 | H9 | 2.9550 | 2.1609 | 1.0978 | 2.1724 | 2.7904 | 4.0833 | 3.0776 | 2.5138 | 1.7650 | 3.0762 | 2.5202 | 3.7961 | 3.1488 | 2.6051 | H10 | 2.9550 | 2.1609 | 1.0978 | 2.1724 | 2.7904 | 4.0833 | 2.5138 | 3.0776 | 1.7650 | 2.5202 | 3.0762 | 3.7961 | 2.6051 | 3.1488 | H11 | 4.5400 | 2.7686 | 2.1709 | 1.0992 | 2.1696 | 5.1626 | 2.5918 | 3.1410 | 3.0762 | 2.5202 | 1.7627 | 2.5095 | 2.5300 | 3.0863 | H12 | 4.5400 | 2.7686 | 2.1709 | 1.0992 | 2.1696 | 5.1626 | 3.1410 | 2.5918 | 2.5202 | 3.0762 | 1.7627 | 2.5095 | 3.0863 | 2.5300 | H13 | 6.3209 | 4.7258 | 3.5148 | 2.1866 | 1.0955 | 7.2028 | 4.9277 | 4.9277 | 3.7961 | 3.7961 | 2.5095 | 2.5095 | 1.7726 | 1.7726 | H14 | 5.4842 | 4.2412 | 2.8221 | 2.1856 | 1.0965 | 6.5519 | 4.4578 | 4.7997 | 3.1488 | 2.6051 | 2.5300 | 3.0863 | 1.7726 | 1.7724 | H15 | 5.4842 | 4.2412 | 2.8221 | 2.1856 | 1.0965 | 6.5519 | 4.7997 | 4.4578 | 2.6051 | 3.1488 | 3.0863 | 2.5300 | 1.7726 | 1.7724 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.000 | S1 | C2 | H7 | 107.845 | |
S1 | C2 | H8 | 107.845 | C2 | S1 | H6 | 96.904 | |
C2 | C3 | C4 | 111.759 | C2 | C3 | H9 | 109.483 | |
C2 | C3 | H10 | 109.483 | C3 | C2 | H7 | 111.219 | |
C3 | C2 | H8 | 111.219 | C3 | C4 | C5 | 112.377 | |
C3 | C4 | H11 | 109.308 | C3 | C4 | H12 | 109.308 | |
C4 | C3 | H9 | 109.499 | C4 | C3 | H10 | 109.499 | |
C4 | C5 | H13 | 111.094 | C4 | C5 | H14 | 110.955 | |
C4 | C5 | H15 | 110.955 | C5 | C4 | H11 | 109.536 | |
C5 | C4 | H12 | 109.536 | H7 | C2 | H8 | 109.591 | |
H9 | C3 | H10 | 107.001 | H11 | C4 | H12 | 106.608 | |
H13 | C5 | H14 | 107.928 | H13 | C5 | H15 | 107.928 | |
H14 | C5 | H15 | 107.840 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.003 | |||
2 | C | -0.512 | |||
3 | C | -0.269 | |||
4 | C | -0.285 | |||
5 | C | -0.447 | |||
6 | H | 0.049 | |||
7 | H | 0.190 | |||
8 | H | 0.190 | |||
9 | H | 0.168 | |||
10 | H | 0.168 | |||
11 | H | 0.148 | |||
12 | H | 0.148 | |||
13 | H | 0.151 | |||
14 | H | 0.151 | |||
15 | H | 0.151 |
x | y | z | Total | |
---|---|---|---|---|
-2.196 | 0.319 | 0.000 | 2.219 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 8.934 | -1.549 | 0.000 |
y | -1.549 | 10.763 | 0.000 |
z | 0.000 | 0.000 | 6.925 |
<r2> | 269.941 |
---|---|
(<r2>)1/2 | 16.430 |