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 | -556.558346 |
Energy at 298.15K | -556.568985 |
HF Energy | -556.558346 |
Nuclear repulsion energy | 242.989199 |
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' | 3088 | 3088 | 30.88 | |||
2 | A' | 3070 | 3070 | 32.24 | |||
3 | A' | 3058 | 3058 | 51.27 | |||
4 | A' | 2994 | 2994 | 27.49 | |||
5 | A' | 2983 | 2983 | 43.19 | |||
6 | A' | 2635 | 2635 | 22.80 | |||
7 | A' | 1501 | 1501 | 4.81 | |||
8 | A' | 1486 | 1486 | 6.45 | |||
9 | A' | 1471 | 1471 | 0.40 | |||
10 | A' | 1413 | 1413 | 0.22 | |||
11 | A' | 1382 | 1382 | 6.58 | |||
12 | A' | 1235 | 1235 | 1.63 | |||
13 | A' | 1173 | 1173 | 45.98 | |||
14 | A' | 1044 | 1044 | 1.62 | |||
15 | A' | 925 | 925 | 0.71 | |||
16 | A' | 864 | 864 | 3.76 | |||
17 | A' | 802 | 802 | 2.19 | |||
18 | A' | 563 | 563 | 6.82 | |||
19 | A' | 389 | 389 | 0.98 | |||
20 | A' | 360 | 360 | 0.88 | |||
21 | A' | 292 | 292 | 0.28 | |||
22 | A' | 277 | 277 | 0.79 | |||
23 | A" | 3087 | 3087 | 35.66 | |||
24 | A" | 3082 | 3082 | 4.69 | |||
25 | A" | 3052 | 3052 | 1.33 | |||
26 | A" | 2978 | 2978 | 23.12 | |||
27 | A" | 1488 | 1488 | 5.56 | |||
28 | A" | 1468 | 1468 | 0.37 | |||
29 | A" | 1460 | 1460 | 0.00 | |||
30 | A" | 1383 | 1383 | 5.16 | |||
31 | A" | 1222 | 1222 | 5.65 | |||
32 | A" | 1033 | 1033 | 0.03 | |||
33 | A" | 954 | 954 | 0.01 | |||
34 | A" | 918 | 918 | 0.18 | |||
35 | A" | 396 | 396 | 0.51 | |||
36 | A" | 296 | 296 | 2.85 | |||
37 | A" | 279 | 279 | 0.02 | |||
38 | A" | 249 | 249 | 7.46 | |||
39 | A" | 204 | 204 | 9.69 |
A | B | C |
---|---|---|
0.14804 | 0.09801 | 0.09711 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.358 | -0.007 | 0.000 |
S2 | -1.517 | 0.090 | 0.000 |
C3 | 0.840 | 1.453 | 0.000 |
C4 | 0.840 | -0.734 | 1.265 |
C5 | 0.840 | -0.734 | -1.265 |
H6 | -1.728 | -1.245 | 0.000 |
H7 | 1.939 | 1.473 | 0.000 |
H8 | 0.488 | 1.989 | -0.891 |
H9 | 0.488 | 1.989 | 0.891 |
H10 | 1.940 | -0.759 | 1.285 |
H11 | 1.940 | -0.759 | -1.285 |
H12 | 0.486 | -0.227 | 2.170 |
H13 | 0.480 | -1.772 | 1.288 |
H14 | 0.486 | -0.227 | -2.170 |
H15 | 0.480 | -1.772 | -1.288 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8768 | 1.5380 | 1.5362 | 1.5362 | 2.4255 | 2.1663 | 2.1898 | 2.1898 | 2.1726 | 2.1726 | 2.1849 | 2.1877 | 2.1849 | 2.1877 | S2 | 1.8768 | 2.7225 | 2.7986 | 2.7986 | 1.3518 | 3.7223 | 2.9014 | 2.9014 | 3.7845 | 3.7845 | 2.9697 | 3.0185 | 2.9697 | 3.0185 | C3 | 1.5380 | 2.7225 | 2.5265 | 2.5265 | 3.7251 | 1.0992 | 1.0976 | 1.0976 | 2.7846 | 2.7846 | 2.7672 | 3.4909 | 2.7672 | 3.4909 | C4 | 1.5362 | 2.7986 | 2.5265 | 2.5292 | 2.9079 | 2.7713 | 3.4906 | 2.7707 | 1.1009 | 2.7767 | 1.0965 | 1.0984 | 3.4899 | 2.7785 | C5 | 1.5362 | 2.7986 | 2.5265 | 2.5292 | 2.9079 | 2.7713 | 2.7707 | 3.4906 | 2.7767 | 1.1009 | 3.4899 | 2.7785 | 1.0965 | 1.0984 | H6 | 2.4255 | 1.3518 | 3.7251 | 2.9079 | 2.9079 | 4.5650 | 4.0204 | 4.0204 | 3.9173 | 3.9173 | 3.2630 | 2.6101 | 3.2630 | 2.6101 | H7 | 2.1663 | 3.7223 | 1.0992 | 2.7713 | 2.7713 | 4.5650 | 1.7790 | 1.7790 | 2.5755 | 2.5755 | 3.1165 | 3.7836 | 3.1165 | 3.7836 | H8 | 2.1898 | 2.9014 | 1.0976 | 3.4906 | 2.7707 | 4.0204 | 1.7790 | 1.7822 | 3.7937 | 3.1326 | 3.7789 | 4.3459 | 2.5584 | 3.7811 | H9 | 2.1898 | 2.9014 | 1.0976 | 2.7707 | 3.4906 | 4.0204 | 1.7790 | 1.7822 | 3.1326 | 3.7937 | 2.5584 | 3.7811 | 3.7789 | 4.3459 | H10 | 2.1726 | 3.7845 | 2.7846 | 1.1009 | 2.7767 | 3.9173 | 2.5755 | 3.7937 | 3.1326 | 2.5691 | 1.7841 | 1.7770 | 3.7859 | 3.1264 | H11 | 2.1726 | 3.7845 | 2.7846 | 2.7767 | 1.1009 | 3.9173 | 2.5755 | 3.1326 | 3.7937 | 2.5691 | 3.7859 | 3.1264 | 1.7841 | 1.7770 | H12 | 2.1849 | 2.9697 | 2.7672 | 1.0965 | 3.4899 | 3.2630 | 3.1165 | 3.7789 | 2.5584 | 1.7841 | 3.7859 | 1.7787 | 4.3401 | 3.7870 | H13 | 2.1877 | 3.0185 | 3.4909 | 1.0984 | 2.7785 | 2.6101 | 3.7836 | 4.3459 | 3.7811 | 1.7770 | 3.1264 | 1.7787 | 3.7870 | 2.5755 | H14 | 2.1849 | 2.9697 | 2.7672 | 3.4899 | 1.0965 | 3.2630 | 3.1165 | 2.5584 | 3.7789 | 3.7859 | 1.7841 | 4.3401 | 3.7870 | 1.7787 | H15 | 2.1877 | 3.0185 | 3.4909 | 2.7785 | 1.0984 | 2.6101 | 3.7836 | 3.7811 | 4.3459 | 3.1264 | 1.7770 | 3.7870 | 2.5755 | 1.7787 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.031 | C1 | C3 | H7 | 109.333 | |
C1 | C3 | H8 | 111.271 | C1 | C3 | H9 | 111.271 | |
C1 | C4 | H10 | 109.842 | C1 | C4 | H12 | 111.075 | |
C1 | C4 | H13 | 111.184 | C1 | C5 | H11 | 109.842 | |
C1 | C5 | H14 | 111.075 | C1 | C5 | H15 | 111.184 | |
S2 | C1 | C3 | 105.306 | S2 | C1 | C4 | 109.759 | |
S2 | C1 | C5 | 109.759 | C3 | C1 | C4 | 110.533 | |
C3 | C1 | C5 | 110.533 | C4 | C1 | C5 | 110.809 | |
H7 | C3 | H8 | 108.154 | H7 | C3 | H9 | 108.154 | |
H8 | C3 | H9 | 108.556 | H10 | C4 | H12 | 108.564 | |
H10 | C4 | H13 | 107.800 | H11 | C5 | H14 | 108.564 | |
H11 | C5 | H15 | 107.800 | H12 | C4 | H13 | 108.274 | |
H14 | C5 | H15 | 108.274 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.123 | |||
2 | S | -0.064 | |||
3 | C | -0.319 | |||
4 | C | -0.299 | |||
5 | C | -0.299 | |||
6 | H | 0.056 | |||
7 | H | 0.114 | |||
8 | H | 0.125 | |||
9 | H | 0.125 | |||
10 | H | 0.108 | |||
11 | H | 0.108 | |||
12 | H | 0.126 | |||
13 | H | 0.108 | |||
14 | H | 0.126 | |||
15 | H | 0.108 |
x | y | z | Total | |
---|---|---|---|---|
1.646 | -0.805 | 0.000 | 1.833 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.294 | 0.117 | 0.000 |
y | 0.117 | 8.777 | 0.000 |
z | 0.000 | 0.000 | 8.134 |
<r2> | 166.637 |
---|---|
(<r2>)1/2 | 12.909 |