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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -554.869770 |
Energy at 298.15K | -554.880672 |
Nuclear repulsion energy | 241.159400 |
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 | 3272 | 2973 | 16.68 | |||
2 | A | 3263 | 2965 | 20.87 | |||
3 | A | 3244 | 2948 | 55.89 | |||
4 | A | 3240 | 2944 | 29.16 | |||
5 | A | 3227 | 2932 | 74.30 | |||
6 | A | 3218 | 2924 | 5.96 | |||
7 | A | 3185 | 2893 | 10.58 | |||
8 | A | 3184 | 2892 | 34.62 | |||
9 | A | 3166 | 2876 | 42.37 | |||
10 | A | 3159 | 2870 | 26.00 | |||
11 | A | 1626 | 1477 | 7.50 | |||
12 | A | 1617 | 1469 | 4.20 | |||
13 | A | 1608 | 1461 | 8.16 | |||
14 | A | 1606 | 1459 | 2.11 | |||
15 | A | 1601 | 1454 | 3.15 | |||
16 | A | 1589 | 1444 | 8.52 | |||
17 | A | 1544 | 1403 | 2.98 | |||
18 | A | 1530 | 1390 | 3.67 | |||
19 | A | 1489 | 1353 | 5.25 | |||
20 | A | 1461 | 1328 | 0.84 | |||
21 | A | 1404 | 1275 | 39.55 | |||
22 | A | 1282 | 1165 | 10.73 | |||
23 | A | 1217 | 1105 | 1.81 | |||
24 | A | 1171 | 1064 | 3.08 | |||
25 | A | 1066 | 968 | 7.28 | |||
26 | A | 1056 | 960 | 3.68 | |||
27 | A | 1035 | 940 | 0.18 | |||
28 | A | 1009 | 916 | 0.71 | |||
29 | A | 951 | 864 | 1.53 | |||
30 | A | 785 | 713 | 2.36 | |||
31 | A | 690 | 627 | 3.60 | |||
32 | A | 455 | 413 | 1.18 | |||
33 | A | 372 | 338 | 0.41 | |||
34 | A | 356 | 323 | 0.49 | |||
35 | A | 273 | 248 | 0.02 | |||
36 | A | 242 | 220 | 0.02 | |||
37 | A | 220 | 200 | 0.46 | |||
38 | A | 178 | 162 | 0.52 | |||
39 | A | 68 | 61 | 2.31 |
A | B | C |
---|---|---|
0.20289 | 0.09043 | 0.07021 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.100 | 0.359 | 0.308 |
S2 | 0.769 | -0.686 | -0.333 |
C3 | -0.720 | 0.120 | 0.362 |
C4 | -0.998 | 1.488 | -0.257 |
C5 | -1.899 | -0.834 | 0.169 |
H6 | 3.031 | -0.123 | 0.035 |
H7 | 2.083 | 1.349 | -0.128 |
H8 | 2.050 | 0.429 | 1.387 |
H9 | -0.540 | 0.237 | 1.426 |
H10 | -0.171 | 2.174 | -0.112 |
H11 | -1.721 | -1.785 | 0.658 |
H12 | -1.179 | 1.397 | -1.323 |
H13 | -1.878 | 1.931 | 0.203 |
H14 | -2.800 | -0.397 | 0.588 |
H15 | -2.078 | -1.022 | -0.886 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8098 | 2.8311 | 3.3457 | 4.1753 | 1.0825 | 1.0818 | 1.0833 | 2.8699 | 2.9380 | 4.3954 | 3.8064 | 4.2793 | 4.9665 | 4.5594 | S2 | 1.8098 | 1.8305 | 2.8027 | 2.7185 | 2.3597 | 2.4313 | 2.4177 | 2.3792 | 3.0191 | 2.8965 | 3.0187 | 3.7614 | 3.6978 | 2.9193 | C3 | 2.8311 | 1.8305 | 1.5270 | 1.5281 | 3.7728 | 3.1001 | 2.9697 | 1.0855 | 2.1787 | 2.1715 | 2.1636 | 2.1562 | 2.1553 | 2.1690 | C4 | 3.3457 | 2.8027 | 1.5270 | 2.5261 | 4.3486 | 3.0873 | 3.6212 | 2.1464 | 1.0843 | 3.4739 | 1.0853 | 1.0876 | 2.7409 | 2.8038 | C5 | 4.1753 | 2.7185 | 1.5281 | 2.5261 | 4.9821 | 4.5506 | 4.3208 | 2.1385 | 3.4798 | 1.0841 | 2.7784 | 2.7657 | 1.0863 | 1.0863 | H6 | 1.0825 | 2.3597 | 3.7728 | 4.3486 | 4.9821 | 1.7578 | 1.7596 | 3.8488 | 3.9434 | 5.0723 | 4.6768 | 5.3240 | 5.8637 | 5.2682 | H7 | 1.0818 | 2.4313 | 3.1001 | 3.0873 | 4.5506 | 1.7578 | 1.7729 | 3.2454 | 2.4010 | 4.9910 | 3.4744 | 4.0177 | 5.2355 | 4.8489 | H8 | 1.0833 | 2.4177 | 2.9697 | 3.6212 | 4.3208 | 1.7596 | 1.7729 | 2.5969 | 3.1979 | 4.4328 | 4.3250 | 4.3689 | 4.9844 | 4.9306 | H9 | 2.8699 | 2.3792 | 1.0855 | 2.1464 | 2.1385 | 3.8488 | 3.2454 | 2.5969 | 2.5010 | 2.4638 | 3.0515 | 2.4817 | 2.4928 | 3.0489 | H10 | 2.9380 | 3.0191 | 2.1787 | 1.0843 | 3.4798 | 3.9434 | 2.4010 | 3.1979 | 2.5010 | 4.3204 | 1.7566 | 1.7524 | 3.7431 | 3.8013 | H11 | 4.3954 | 2.8965 | 2.1715 | 3.4739 | 1.0841 | 5.0723 | 4.9910 | 4.4328 | 2.4638 | 4.3204 | 3.7871 | 3.7473 | 1.7596 | 1.7588 | H12 | 3.8064 | 3.0187 | 2.1636 | 1.0853 | 2.7784 | 4.6768 | 3.4744 | 4.3250 | 3.0515 | 1.7566 | 3.7871 | 1.7620 | 3.0821 | 2.6176 | H13 | 4.2793 | 3.7614 | 2.1562 | 1.0876 | 2.7657 | 5.3240 | 4.0177 | 4.3689 | 2.4817 | 1.7524 | 3.7473 | 1.7620 | 2.5338 | 3.1546 | H14 | 4.9665 | 3.6978 | 2.1553 | 2.7409 | 1.0863 | 5.8637 | 5.2355 | 4.9844 | 2.4928 | 3.7431 | 1.7596 | 3.0821 | 2.5338 | 1.7567 | H15 | 4.5594 | 2.9193 | 2.1690 | 2.8038 | 1.0863 | 5.2682 | 4.8489 | 4.9306 | 3.0489 | 3.8013 | 1.7588 | 2.6176 | 3.1546 | 1.7567 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | C3 | 102.102 | S2 | C1 | H6 | 106.628 | |
S2 | C1 | H7 | 111.985 | S2 | C1 | H8 | 110.867 | |
S2 | C3 | C4 | 112.868 | S2 | C3 | C5 | 107.739 | |
S2 | C3 | H9 | 106.545 | C3 | C4 | H10 | 111.973 | |
C3 | C4 | H12 | 110.700 | C3 | C4 | H13 | 109.975 | |
C3 | C5 | H11 | 111.325 | C3 | C5 | H14 | 109.902 | |
C3 | C5 | H15 | 110.993 | C4 | C3 | C5 | 111.545 | |
C4 | C3 | H9 | 109.319 | C5 | C3 | H9 | 108.624 | |
H6 | C1 | H7 | 108.616 | H6 | C1 | H8 | 108.670 | |
H7 | C1 | H8 | 109.944 | H10 | C4 | H12 | 108.119 | |
H10 | C4 | H13 | 107.580 | H11 | C5 | H14 | 108.337 | |
H11 | C5 | H15 | 108.257 | H12 | C4 | H13 | 108.369 | |
H14 | C5 | H15 | 107.919 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.387 | |||
2 | S | 0.047 | |||
3 | C | -0.344 | |||
4 | C | -0.185 | |||
5 | C | -0.227 | |||
6 | H | 0.128 | |||
7 | H | 0.123 | |||
8 | H | 0.117 | |||
9 | H | 0.128 | |||
10 | H | 0.093 | |||
11 | H | 0.114 | |||
12 | H | 0.107 | |||
13 | H | 0.089 | |||
14 | H | 0.095 | |||
15 | H | 0.104 |
x | y | z | Total | |
---|---|---|---|---|
-0.316 | 1.495 | 1.101 | 1.883 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.076 | 0.021 | -0.074 |
y | 0.021 | 8.870 | 0.447 |
z | -0.074 | 0.447 | 7.593 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |