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 | -556.339869 |
Energy at 298.15K | -556.350683 |
HF Energy | -556.339869 |
Nuclear repulsion energy | 245.176849 |
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' | 3144 | 3013 | 28.59 | |||
2 | A' | 3128 | 2998 | 30.85 | |||
3 | A' | 3116 | 2987 | 47.10 | |||
4 | A' | 3054 | 2927 | 24.08 | |||
5 | A' | 3045 | 2918 | 37.15 | |||
6 | A' | 2660 | 2550 | 13.03 | |||
7 | A' | 1529 | 1465 | 10.39 | |||
8 | A' | 1513 | 1450 | 13.04 | |||
9 | A' | 1497 | 1435 | 0.61 | |||
10 | A' | 1439 | 1379 | 1.75 | |||
11 | A' | 1410 | 1351 | 15.90 | |||
12 | A' | 1272 | 1220 | 0.25 | |||
13 | A' | 1208 | 1158 | 46.96 | |||
14 | A' | 1066 | 1022 | 2.79 | |||
15 | A' | 955 | 915 | 0.72 | |||
16 | A' | 888 | 852 | 5.19 | |||
17 | A' | 844 | 809 | 1.33 | |||
18 | A' | 603 | 578 | 5.08 | |||
19 | A' | 390 | 374 | 1.19 | |||
20 | A' | 368 | 352 | 0.28 | |||
21 | A' | 301 | 288 | 0.16 | |||
22 | A' | 284 | 272 | 0.88 | |||
23 | A" | 3142 | 3012 | 28.88 | |||
24 | A" | 3137 | 3006 | 5.59 | |||
25 | A" | 3111 | 2982 | 0.72 | |||
26 | A" | 3040 | 2914 | 19.64 | |||
27 | A" | 1516 | 1453 | 10.33 | |||
28 | A" | 1493 | 1431 | 0.44 | |||
29 | A" | 1485 | 1423 | 0.07 | |||
30 | A" | 1410 | 1351 | 14.66 | |||
31 | A" | 1260 | 1207 | 3.19 | |||
32 | A" | 1056 | 1012 | 0.35 | |||
33 | A" | 971 | 931 | 0.01 | |||
34 | A" | 948 | 909 | 0.48 | |||
35 | A" | 399 | 382 | 0.28 | |||
36 | A" | 303 | 291 | 2.89 | |||
37 | A" | 286 | 274 | 0.00 | |||
38 | A" | 258 | 247 | 8.92 | |||
39 | A" | 215 | 206 | 10.13 |
A | B | C |
---|---|---|
0.15029 | 0.10014 | 0.09930 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.348 | -0.011 | 0.000 |
S2 | -1.496 | 0.095 | 0.000 |
C3 | 0.830 | 1.437 | 0.000 |
C4 | 0.830 | -0.730 | 1.255 |
C5 | 0.830 | -0.730 | -1.255 |
H6 | -1.726 | -1.236 | 0.000 |
H7 | 1.924 | 1.463 | 0.000 |
H8 | 0.480 | 1.974 | -0.886 |
H9 | 0.480 | 1.974 | 0.886 |
H10 | 1.925 | -0.756 | 1.280 |
H11 | 1.925 | -0.756 | -1.280 |
H12 | 0.477 | -0.227 | 2.157 |
H13 | 0.474 | -1.764 | 1.284 |
H14 | 0.477 | -0.227 | -2.157 |
H15 | 0.474 | -1.764 | -1.284 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8473 | 1.5259 | 1.5241 | 1.5241 | 2.4088 | 2.1574 | 2.1775 | 2.1775 | 2.1629 | 2.1629 | 2.1719 | 2.1768 | 2.1719 | 2.1768 | S2 | 1.8473 | 2.6849 | 2.7682 | 2.7682 | 1.3509 | 3.6831 | 2.8667 | 2.8667 | 3.7503 | 3.7503 | 2.9408 | 2.9975 | 2.9408 | 2.9975 | C3 | 1.5259 | 2.6849 | 2.5042 | 2.5042 | 3.6979 | 1.0946 | 1.0933 | 1.0933 | 2.7650 | 2.7650 | 2.7471 | 3.4675 | 2.7471 | 3.4675 | C4 | 1.5241 | 2.7682 | 2.5042 | 2.5095 | 2.8912 | 2.7534 | 3.4664 | 2.7513 | 1.0962 | 2.7611 | 1.0921 | 1.0939 | 3.4670 | 2.7644 | C5 | 1.5241 | 2.7682 | 2.5042 | 2.5095 | 2.8912 | 2.7534 | 2.7513 | 3.4664 | 2.7611 | 1.0962 | 3.4670 | 2.7644 | 1.0921 | 1.0939 | H6 | 2.4088 | 1.3509 | 3.6979 | 2.8912 | 2.8912 | 4.5391 | 3.9940 | 3.9940 | 3.8983 | 3.8983 | 3.2439 | 2.6009 | 3.2439 | 2.6009 | H7 | 2.1574 | 3.6831 | 1.0946 | 2.7534 | 2.7534 | 4.5391 | 1.7695 | 1.7695 | 2.5611 | 2.5611 | 3.0989 | 3.7638 | 3.0989 | 3.7638 | H8 | 2.1775 | 2.8667 | 1.0933 | 3.4664 | 2.7513 | 3.9940 | 1.7695 | 1.7718 | 3.7720 | 3.1135 | 3.7555 | 4.3223 | 2.5414 | 3.7591 | H9 | 2.1775 | 2.8667 | 1.0933 | 2.7513 | 3.4664 | 3.9940 | 1.7695 | 1.7718 | 3.1135 | 3.7720 | 2.5414 | 3.7591 | 3.7555 | 4.3223 | H10 | 2.1629 | 3.7503 | 2.7650 | 1.0962 | 2.7611 | 3.8983 | 2.5611 | 3.7720 | 3.1135 | 2.5591 | 1.7744 | 1.7675 | 3.7670 | 3.1140 | H11 | 2.1629 | 3.7503 | 2.7650 | 2.7611 | 1.0962 | 3.8983 | 2.5611 | 3.1135 | 3.7720 | 2.5591 | 3.7670 | 3.1140 | 1.7744 | 1.7675 | H12 | 2.1719 | 2.9408 | 2.7471 | 1.0921 | 3.4670 | 3.2439 | 3.0989 | 3.7555 | 2.5414 | 1.7744 | 3.7670 | 1.7681 | 4.3147 | 3.7694 | H13 | 2.1768 | 2.9975 | 3.4675 | 1.0939 | 2.7644 | 2.6009 | 3.7638 | 4.3223 | 3.7591 | 1.7675 | 3.1140 | 1.7681 | 3.7694 | 2.5685 | H14 | 2.1719 | 2.9408 | 2.7471 | 3.4670 | 1.0921 | 3.2439 | 3.0989 | 2.5414 | 3.7555 | 3.7670 | 1.7744 | 4.3147 | 3.7694 | 1.7681 | H15 | 2.1768 | 2.9975 | 3.4675 | 2.7644 | 1.0939 | 2.6009 | 3.7638 | 3.7591 | 4.3223 | 3.1140 | 1.7675 | 3.7694 | 2.5685 | 1.7681 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.496 | C1 | C3 | H7 | 109.734 | |
C1 | C3 | H8 | 111.411 | C1 | C3 | H9 | 111.411 | |
C1 | C4 | H10 | 110.190 | C1 | C4 | H12 | 111.152 | |
C1 | C4 | H13 | 111.435 | C1 | C5 | H11 | 110.190 | |
C1 | C5 | H14 | 111.152 | C1 | C5 | H15 | 111.435 | |
S2 | C1 | C3 | 105.087 | S2 | C1 | C4 | 110.016 | |
S2 | C1 | C5 | 110.016 | C3 | C1 | C4 | 110.377 | |
C3 | C1 | C5 | 110.377 | C4 | C1 | C5 | 110.821 | |
H7 | C3 | H8 | 107.951 | H7 | C3 | H9 | 107.951 | |
H8 | C3 | H9 | 108.253 | H10 | C4 | H12 | 108.362 | |
H10 | C4 | H13 | 107.614 | H11 | C5 | H14 | 108.362 | |
H11 | C5 | H15 | 107.614 | H12 | C4 | H13 | 107.957 | |
H14 | C5 | H15 | 107.957 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.323 | |||
2 | S | -0.103 | |||
3 | C | -0.641 | |||
4 | C | -0.601 | |||
5 | C | -0.601 | |||
6 | H | 0.150 | |||
7 | H | 0.231 | |||
8 | H | 0.246 | |||
9 | H | 0.246 | |||
10 | H | 0.222 | |||
11 | H | 0.222 | |||
12 | H | 0.250 | |||
13 | H | 0.226 | |||
14 | H | 0.250 | |||
15 | H | 0.226 |
x | y | z | Total | |
---|---|---|---|---|
1.677 | -0.877 | 0.000 | 1.893 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.803 | 0.039 | 0.000 |
y | 0.039 | 9.235 | 0.000 |
z | 0.000 | 0.000 | 8.569 |
<r2> | 164.582 |
---|---|
(<r2>)1/2 | 12.829 |