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 | -37.617048 |
Energy at 298.15K | |
HF Energy | -37.617048 |
Nuclear repulsion energy | 101.498879 |
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' | 3225 | 2943 | 83.58 | |||
2 | A' | 3210 | 2929 | 43.16 | |||
3 | A' | 3164 | 2887 | 34.60 | |||
4 | A' | 3145 | 2870 | 22.61 | |||
5 | A' | 3133 | 2858 | 67.80 | |||
6 | A' | 2687 | 2452 | 31.55 | |||
7 | A' | 1654 | 1509 | 7.56 | |||
8 | A' | 1640 | 1497 | 0.06 | |||
9 | A' | 1635 | 1492 | 2.82 | |||
10 | A' | 1621 | 1479 | 2.90 | |||
11 | A' | 1553 | 1417 | 3.21 | |||
12 | A' | 1527 | 1394 | 5.58 | |||
13 | A' | 1469 | 1340 | 15.94 | |||
14 | A' | 1386 | 1265 | 37.66 | |||
15 | A' | 1225 | 1118 | 3.34 | 12.53 | 0.22 | 0.36 |
16 | A' | 1151 | 1050 | 0.85 | |||
17 | A' | 1103 | 1007 | 0.26 | |||
18 | A' | 988 | 901 | 2.40 | |||
19 | A' | 886 | 809 | 4.75 | |||
20 | A' | 751 | 685 | 14.21 | |||
21 | A' | 412 | 376 | 1.05 | |||
22 | A' | 335 | 306 | 2.48 | |||
23 | A' | 160 | 146 | 2.33 | |||
24 | A" | 3287 | 2999 | 44.92 | |||
25 | A" | 3229 | 2947 | 126.90 | |||
26 | A" | 3212 | 2931 | 0.21 | |||
27 | A" | 3177 | 2899 | 9.52 | |||
28 | A" | 1637 | 1493 | 7.96 | |||
29 | A" | 1441 | 1314 | 0.16 | |||
30 | A" | 1419 | 1295 | 0.95 | |||
31 | A" | 1346 | 1228 | 0.32 | |||
32 | A" | 1179 | 1076 | 0.74 | |||
33 | A" | 1012 | 923 | 1.20 | |||
34 | A" | 866 | 790 | 0.02 | |||
35 | A" | 803 | 733 | 3.42 | |||
36 | A" | 248 | 226 | 0.00 | |||
37 | A" | 177 | 161 | 27.07 | |||
38 | A" | 110 | 101 | 3.07 | |||
39 | A" | 96 | 88 | 5.94 |
A | B | C |
---|---|---|
0.52566 | 0.04308 | 0.04102 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.384 | -1.906 | 0.000 |
C2 | -0.268 | -0.978 | 0.000 |
C3 | 0.000 | 0.535 | 0.000 |
C4 | -1.310 | 1.352 | 0.000 |
C5 | -1.056 | 2.873 | 0.000 |
H6 | 0.895 | -3.182 | 0.000 |
H7 | -0.817 | -1.277 | 0.883 |
H8 | -0.817 | -1.277 | -0.883 |
H9 | 0.592 | 0.796 | -0.874 |
H10 | 0.592 | 0.796 | 0.874 |
H11 | -1.904 | 1.085 | 0.873 |
H12 | -1.904 | 1.085 | -0.873 |
H13 | -1.992 | 3.426 | 0.000 |
H14 | -0.491 | 3.175 | 0.879 |
H15 | -0.491 | 3.175 | -0.879 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8944 | 2.8059 | 4.2281 | 5.3659 | 1.3661 | 2.4533 | 2.4533 | 2.9485 | 2.9485 | 4.5300 | 4.5300 | 6.3106 | 5.4866 | 5.4866 | C2 | 1.8944 | 1.5364 | 2.5531 | 3.9310 | 2.4918 | 1.0821 | 1.0821 | 2.1567 | 2.1567 | 2.7744 | 2.7744 | 4.7293 | 4.2509 | 4.2509 | C3 | 2.8059 | 1.5364 | 1.5446 | 2.5656 | 3.8230 | 2.1750 | 2.1750 | 1.0872 | 1.0872 | 2.1659 | 2.1659 | 3.5107 | 2.8255 | 2.8255 | C4 | 4.2281 | 2.5531 | 1.5446 | 1.5418 | 5.0423 | 2.8175 | 2.8175 | 2.1660 | 2.1660 | 1.0892 | 1.0892 | 2.1824 | 2.1831 | 2.1831 | C5 | 5.3659 | 3.9310 | 2.5656 | 1.5418 | 6.3616 | 4.2500 | 4.2500 | 2.7913 | 2.7913 | 2.1629 | 2.1629 | 1.0870 | 1.0877 | 1.0877 | H6 | 1.3661 | 2.4918 | 3.8230 | 5.0423 | 6.3616 | 2.7091 | 2.7091 | 4.0843 | 4.0843 | 5.1776 | 5.1776 | 7.2108 | 6.5652 | 6.5652 | H7 | 2.4533 | 1.0821 | 2.1750 | 2.8175 | 4.2500 | 2.7091 | 1.7661 | 3.0612 | 2.5070 | 2.6006 | 3.1381 | 4.9272 | 4.4641 | 4.7993 | H8 | 2.4533 | 1.0821 | 2.1750 | 2.8175 | 4.2500 | 2.7091 | 1.7661 | 2.5070 | 3.0612 | 3.1381 | 2.6006 | 4.9272 | 4.7993 | 4.4641 | H9 | 2.9485 | 2.1567 | 1.0872 | 2.1660 | 2.7913 | 4.0843 | 3.0612 | 2.5070 | 1.7474 | 3.0603 | 2.5127 | 3.7885 | 3.1466 | 2.6133 | H10 | 2.9485 | 2.1567 | 1.0872 | 2.1660 | 2.7913 | 4.0843 | 2.5070 | 3.0612 | 1.7474 | 2.5127 | 3.0603 | 3.7885 | 2.6133 | 3.1466 | H11 | 4.5300 | 2.7744 | 2.1659 | 1.0892 | 2.1629 | 5.1776 | 2.6006 | 3.1381 | 3.0603 | 2.5127 | 1.7465 | 2.4995 | 2.5228 | 3.0716 | H12 | 4.5300 | 2.7744 | 2.1659 | 1.0892 | 2.1629 | 5.1776 | 3.1381 | 2.6006 | 2.5127 | 3.0603 | 1.7465 | 2.4995 | 3.0716 | 2.5228 | H13 | 6.3106 | 4.7293 | 3.5107 | 2.1824 | 1.0870 | 7.2108 | 4.9272 | 4.9272 | 3.7885 | 3.7885 | 2.4995 | 2.4995 | 1.7577 | 1.7577 | H14 | 5.4866 | 4.2509 | 2.8255 | 2.1831 | 1.0877 | 6.5652 | 4.4641 | 4.7993 | 3.1466 | 2.6133 | 2.5228 | 3.0716 | 1.7577 | 1.7579 | H15 | 5.4866 | 4.2509 | 2.8255 | 2.1831 | 1.0877 | 6.5652 | 4.7993 | 4.4641 | 2.6133 | 3.1466 | 3.0716 | 2.5228 | 1.7577 | 1.7579 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.294 | S1 | C2 | H7 | 107.884 | |
S1 | C2 | H8 | 107.884 | C2 | S1 | H6 | 98.378 | |
C2 | C3 | C4 | 111.925 | C2 | C3 | H9 | 109.377 | |
C2 | C3 | H10 | 109.377 | C3 | C2 | H7 | 111.142 | |
C3 | C2 | H8 | 111.142 | C3 | C4 | C5 | 112.459 | |
C3 | C4 | H11 | 109.424 | C3 | C4 | H12 | 109.424 | |
C4 | C3 | H9 | 109.545 | C4 | C3 | H10 | 109.545 | |
C4 | C5 | H13 | 111.047 | C4 | C5 | H14 | 111.069 | |
C4 | C5 | H15 | 111.069 | C5 | C4 | H11 | 109.385 | |
C5 | C4 | H12 | 109.385 | H7 | C2 | H8 | 109.385 | |
H9 | C3 | H10 | 106.945 | H11 | C4 | H12 | 106.590 | |
H13 | C5 | H14 | 107.846 | H13 | C5 | H15 | 107.846 | |
H14 | C5 | H15 | 107.812 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.040 | |||
2 | C | -0.550 | |||
3 | C | -0.183 | |||
4 | C | -0.195 | |||
5 | C | -0.460 | |||
6 | H | 0.046 | |||
7 | H | 0.173 | |||
8 | H | 0.173 | |||
9 | H | 0.141 | |||
10 | H | 0.141 | |||
11 | H | 0.122 | |||
12 | H | 0.122 | |||
13 | H | 0.149 | |||
14 | H | 0.141 | |||
15 | H | 0.141 |
x | y | z | Total | |
---|---|---|---|---|
-2.296 | 0.253 | 0.000 | 2.310 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.393 | -1.563 | 0.000 |
y | -1.563 | 10.799 | 0.000 |
z | 0.000 | 0.000 | 7.335 |
<r2> | 185.707 |
---|---|
(<r2>)1/2 | 13.627 |