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 | -556.747482 |
Energy at 298.15K | |
HF Energy | -556.747482 |
Nuclear repulsion energy | 222.948226 |
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' | 3089 | 2991 | 42.11 | |||
2 | A' | 3047 | 2950 | 36.95 | |||
3 | A' | 3022 | 2926 | 47.27 | |||
4 | A' | 3018 | 2923 | 16.26 | |||
5 | A' | 3009 | 2913 | 9.32 | |||
6 | A' | 2685 | 2600 | 7.05 | |||
7 | A' | 1521 | 1473 | 4.78 | |||
8 | A' | 1508 | 1460 | 1.02 | |||
9 | A' | 1498 | 1450 | 0.70 | |||
10 | A' | 1493 | 1445 | 1.85 | |||
11 | A' | 1418 | 1373 | 1.33 | |||
12 | A' | 1391 | 1347 | 3.34 | |||
13 | A' | 1334 | 1292 | 5.12 | |||
14 | A' | 1247 | 1207 | 25.16 | |||
15 | A' | 1132 | 1096 | 1.34 | |||
16 | A' | 1062 | 1028 | 0.55 | |||
17 | A' | 1026 | 994 | 0.14 | |||
18 | A' | 920 | 891 | 1.49 | |||
19 | A' | 841 | 815 | 0.78 | |||
20 | A' | 734 | 711 | 4.58 | |||
21 | A' | 377 | 365 | 0.66 | |||
22 | A' | 310 | 300 | 0.97 | |||
23 | A' | 146 | 141 | 1.28 | |||
24 | A" | 3099 | 3001 | 37.38 | |||
25 | A" | 3086 | 2988 | 46.09 | |||
26 | A" | 3056 | 2959 | 15.55 | |||
27 | A" | 3031 | 2935 | 2.15 | |||
28 | A" | 1510 | 1462 | 6.22 | |||
29 | A" | 1335 | 1292 | 0.26 | |||
30 | A" | 1307 | 1266 | 0.74 | |||
31 | A" | 1232 | 1193 | 0.43 | |||
32 | A" | 1067 | 1034 | 0.94 | |||
33 | A" | 920 | 891 | 1.22 | |||
34 | A" | 784 | 759 | 0.00 | |||
35 | A" | 732 | 709 | 3.34 | |||
36 | A" | 242 | 234 | ||||
37 | A" | 143 | 139 | 5.74 | |||
38 | A" | 100 | 97 | 0.05 | |||
39 | A" | 73 | 71 | 11.74 |
A | B | C |
---|---|---|
0.53127 | 0.04436 | 0.04222 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.381 | -1.855 | 0.000 |
C2 | -0.240 | -0.988 | 0.000 |
C3 | 0.000 | 0.519 | 0.000 |
C4 | -1.308 | 1.316 | 0.000 |
C5 | -1.076 | 2.828 | 0.000 |
H6 | 0.899 | -3.110 | 0.000 |
H7 | -0.800 | -1.287 | 0.887 |
H8 | -0.800 | -1.287 | -0.887 |
H9 | 0.595 | 0.791 | -0.878 |
H10 | 0.595 | 0.791 | 0.878 |
H11 | -1.902 | 1.037 | 0.877 |
H12 | -1.902 | 1.037 | -0.877 |
H13 | -2.022 | 3.372 | 0.000 |
H14 | -0.511 | 3.138 | 0.883 |
H15 | -0.511 | 3.138 | -0.883 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8381 | 2.7466 | 4.1576 | 5.2877 | 1.3448 | 2.4217 | 2.4217 | 2.8964 | 2.8964 | 4.4619 | 4.4619 | 6.2375 | 5.4119 | 5.4119 | C2 | 1.8381 | 1.5262 | 2.5397 | 3.9059 | 2.4084 | 1.0908 | 1.0908 | 2.1522 | 2.1522 | 2.7625 | 2.7625 | 4.7106 | 4.2281 | 4.2281 | C3 | 2.7466 | 1.5262 | 1.5315 | 2.5465 | 3.7392 | 2.1653 | 2.1653 | 1.0949 | 1.0949 | 2.1572 | 2.1572 | 3.4971 | 2.8104 | 2.8104 | C4 | 4.1576 | 2.5397 | 1.5315 | 1.5288 | 4.9460 | 2.7967 | 2.7967 | 2.1604 | 2.1604 | 1.0953 | 1.0953 | 2.1767 | 2.1757 | 2.1757 | C5 | 5.2877 | 3.9059 | 2.5465 | 1.5288 | 6.2574 | 4.2179 | 4.2179 | 2.7766 | 2.7766 | 2.1579 | 2.1579 | 1.0922 | 1.0932 | 1.0932 | H6 | 1.3448 | 2.4084 | 3.7392 | 4.9460 | 6.2574 | 2.6450 | 2.6450 | 4.0103 | 4.0103 | 5.0805 | 5.0805 | 7.1103 | 6.4659 | 6.4659 | H7 | 2.4217 | 1.0908 | 2.1653 | 2.7967 | 4.2179 | 2.6450 | 1.7744 | 3.0624 | 2.5023 | 2.5720 | 3.1189 | 4.8980 | 4.4344 | 4.7746 | H8 | 2.4217 | 1.0908 | 2.1653 | 2.7967 | 4.2179 | 2.6450 | 1.7744 | 2.5023 | 3.0624 | 3.1189 | 2.5720 | 4.8980 | 4.7746 | 4.4344 | H9 | 2.8964 | 2.1522 | 1.0949 | 2.1604 | 2.7766 | 4.0103 | 3.0624 | 2.5023 | 1.7563 | 3.0617 | 2.5087 | 3.7796 | 3.1357 | 2.5946 | H10 | 2.8964 | 2.1522 | 1.0949 | 2.1604 | 2.7766 | 4.0103 | 2.5023 | 3.0624 | 1.7563 | 2.5087 | 3.0617 | 3.7796 | 2.5946 | 3.1357 | H11 | 4.4619 | 2.7625 | 2.1572 | 1.0953 | 2.1579 | 5.0805 | 2.5720 | 3.1189 | 3.0617 | 2.5087 | 1.7539 | 2.4975 | 2.5199 | 3.0734 | H12 | 4.4619 | 2.7625 | 2.1572 | 1.0953 | 2.1579 | 5.0805 | 3.1189 | 2.5720 | 2.5087 | 3.0617 | 1.7539 | 2.4975 | 3.0734 | 2.5199 | H13 | 6.2375 | 4.7106 | 3.4971 | 2.1767 | 1.0922 | 7.1103 | 4.8980 | 4.8980 | 3.7796 | 3.7796 | 2.4975 | 2.4975 | 1.7661 | 1.7661 | H14 | 5.4119 | 4.2281 | 2.8104 | 2.1757 | 1.0932 | 6.4659 | 4.4344 | 4.7746 | 3.1357 | 2.5946 | 2.5199 | 3.0734 | 1.7661 | 1.7653 | H15 | 5.4119 | 4.2281 | 2.8104 | 2.1757 | 1.0932 | 6.4659 | 4.7746 | 4.4344 | 2.5946 | 3.1357 | 3.0734 | 2.5199 | 1.7661 | 1.7653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.106 | S1 | C2 | H7 | 108.860 | |
S1 | C2 | H8 | 108.860 | C2 | S1 | H6 | 97.127 | |
C2 | C3 | C4 | 112.322 | C2 | C3 | H9 | 109.289 | |
C2 | C3 | H10 | 109.289 | C3 | C2 | H7 | 110.564 | |
C3 | C2 | H8 | 110.564 | C3 | C4 | C5 | 112.631 | |
C3 | C4 | H11 | 109.289 | C3 | C4 | H12 | 109.289 | |
C4 | C3 | H9 | 109.566 | C4 | C3 | H10 | 109.566 | |
C4 | C5 | H13 | 111.200 | C4 | C5 | H14 | 111.064 | |
C4 | C5 | H15 | 111.064 | C5 | C4 | H11 | 109.528 | |
C5 | C4 | H12 | 109.528 | H7 | C2 | H8 | 108.849 | |
H9 | C3 | H10 | 106.645 | H11 | C4 | H12 | 106.381 | |
H13 | C5 | H14 | 107.829 | H13 | C5 | H15 | 107.829 | |
H14 | C5 | H15 | 107.694 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.178 | |||
2 | C | -0.110 | |||
3 | C | -0.102 | |||
4 | C | -0.106 | |||
5 | C | -0.228 | |||
6 | H | 0.071 | |||
7 | H | 0.085 | |||
8 | H | 0.085 | |||
9 | H | 0.073 | |||
10 | H | 0.073 | |||
11 | H | 0.061 | |||
12 | H | 0.061 | |||
13 | H | 0.076 | |||
14 | H | 0.070 | |||
15 | H | 0.070 |
x | y | z | Total | |
---|---|---|---|---|
-1.730 | 0.336 | 0.000 | 1.762 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 10.343 | -1.695 | 0.000 |
y | -1.695 | 12.273 | 0.000 |
z | 0.000 | 0.000 | 8.167 |
<r2> | 263.084 |
---|---|
(<r2>)1/2 | 16.220 |