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 | -556.323835 |
Energy at 298.15K | |
HF Energy | -556.096033 |
Nuclear repulsion energy | 222.970300 |
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' | 3128 | 3128 | 43.46 | |||
2 | A' | 3079 | 3079 | 43.39 | |||
3 | A' | 3056 | 3056 | 46.78 | |||
4 | A' | 3052 | 3052 | 14.88 | |||
5 | A' | 3043 | 3043 | 11.13 | |||
6 | A' | 2655 | 2655 | 17.72 | |||
7 | A' | 1544 | 1544 | 7.84 | |||
8 | A' | 1531 | 1531 | 1.94 | |||
9 | A' | 1521 | 1521 | 0.87 | |||
10 | A' | 1517 | 1517 | 2.04 | |||
11 | A' | 1444 | 1444 | 3.56 | |||
12 | A' | 1423 | 1423 | 5.81 | |||
13 | A' | 1368 | 1368 | 16.24 | |||
14 | A' | 1288 | 1288 | 25.20 | |||
15 | A' | 1151 | 1151 | 2.64 | |||
16 | A' | 1086 | 1086 | 0.60 | |||
17 | A' | 1050 | 1050 | 0.28 | |||
18 | A' | 942 | 942 | 2.76 | |||
19 | A' | 862 | 862 | 1.35 | |||
20 | A' | 756 | 756 | 3.63 | |||
21 | A' | 396 | 396 | 0.83 | |||
22 | A' | 325 | 325 | 0.82 | |||
23 | A' | 155 | 155 | 1.43 | |||
24 | A" | 3135 | 3135 | 48.89 | |||
25 | A" | 3124 | 3124 | 43.27 | |||
26 | A" | 3094 | 3094 | 15.48 | |||
27 | A" | 3071 | 3071 | 2.97 | |||
28 | A" | 1535 | 1535 | 9.15 | |||
29 | A" | 1362 | 1362 | 0.18 | |||
30 | A" | 1338 | 1338 | 1.51 | |||
31 | A" | 1256 | 1256 | 1.05 | |||
32 | A" | 1106 | 1106 | 3.38 | |||
33 | A" | 948 | 948 | 2.96 | |||
34 | A" | 809 | 809 | 0.36 | |||
35 | A" | 750 | 750 | 4.48 | |||
36 | A" | 251 | 251 | 0.03 | |||
37 | A" | 183 | 183 | 20.27 | |||
38 | A" | 113 | 113 | 1.26 | |||
39 | A" | 96 | 96 | 4.31 |
A | B | C |
---|---|---|
0.53249 | 0.04434 | 0.04221 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.383 | -1.855 | 0.000 |
C2 | -0.235 | -0.988 | 0.000 |
C3 | 0.000 | 0.520 | 0.000 |
C4 | -1.309 | 1.315 | 0.000 |
C5 | -1.079 | 2.826 | 0.000 |
H6 | 0.890 | -3.109 | 0.000 |
H7 | -0.800 | -1.280 | 0.886 |
H8 | -0.800 | -1.280 | -0.886 |
H9 | 0.594 | 0.795 | -0.878 |
H10 | 0.594 | 0.795 | 0.878 |
H11 | -1.903 | 1.034 | 0.876 |
H12 | -1.903 | 1.034 | -0.876 |
H13 | -2.025 | 3.371 | 0.000 |
H14 | -0.515 | 3.139 | 0.882 |
H15 | -0.515 | 3.139 | -0.882 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8356 | 2.7484 | 4.1580 | 5.2887 | 1.3474 | 2.4250 | 2.4250 | 2.9007 | 2.9007 | 4.4623 | 4.4623 | 6.2392 | 5.4151 | 5.4151 | C2 | 1.8356 | 1.5261 | 2.5402 | 3.9058 | 2.4015 | 1.0910 | 1.0910 | 2.1530 | 2.1530 | 2.7638 | 2.7638 | 4.7122 | 4.2295 | 4.2295 | C3 | 2.7484 | 1.5261 | 1.5309 | 2.5456 | 3.7370 | 2.1604 | 2.1604 | 1.0951 | 1.0951 | 2.1574 | 2.1574 | 3.4971 | 2.8112 | 2.8112 | C4 | 4.1580 | 2.5402 | 1.5309 | 1.5287 | 4.9400 | 2.7886 | 2.7886 | 2.1592 | 2.1592 | 1.0954 | 1.0954 | 2.1781 | 2.1767 | 2.1767 | C5 | 5.2887 | 3.9058 | 2.5456 | 1.5287 | 6.2532 | 4.2098 | 4.2098 | 2.7741 | 2.7741 | 2.1581 | 2.1581 | 1.0919 | 1.0928 | 1.0928 | H6 | 1.3474 | 2.4015 | 3.7370 | 4.9400 | 6.2532 | 2.6435 | 2.6435 | 4.0125 | 4.0125 | 5.0733 | 5.0733 | 7.1060 | 6.4651 | 6.4651 | H7 | 2.4250 | 1.0910 | 2.1604 | 2.7886 | 4.2098 | 2.6435 | 1.7723 | 3.0598 | 2.5001 | 2.5638 | 3.1112 | 4.8911 | 4.4288 | 4.7687 | H8 | 2.4250 | 1.0910 | 2.1604 | 2.7886 | 4.2098 | 2.6435 | 1.7723 | 2.5001 | 3.0598 | 3.1112 | 2.5638 | 4.8911 | 4.7687 | 4.4288 | H9 | 2.9007 | 2.1530 | 1.0951 | 2.1592 | 2.7741 | 4.0125 | 3.0598 | 2.5001 | 1.7558 | 3.0614 | 2.5089 | 3.7775 | 3.1344 | 2.5937 | H10 | 2.9007 | 2.1530 | 1.0951 | 2.1592 | 2.7741 | 4.0125 | 2.5001 | 3.0598 | 1.7558 | 2.5089 | 3.0614 | 3.7775 | 2.5937 | 3.1344 | H11 | 4.4623 | 2.7638 | 2.1574 | 1.0954 | 2.1581 | 5.0733 | 2.5638 | 3.1112 | 3.0614 | 2.5089 | 1.7528 | 2.4991 | 2.5217 | 3.0742 | H12 | 4.4623 | 2.7638 | 2.1574 | 1.0954 | 2.1581 | 5.0733 | 3.1112 | 2.5638 | 2.5089 | 3.0614 | 1.7528 | 2.4991 | 3.0742 | 2.5217 | H13 | 6.2392 | 4.7122 | 3.4971 | 2.1781 | 1.0919 | 7.1060 | 4.8911 | 4.8911 | 3.7775 | 3.7775 | 2.4991 | 2.4991 | 1.7639 | 1.7639 | H14 | 5.4151 | 4.2295 | 2.8112 | 2.1767 | 1.0928 | 6.4651 | 4.4288 | 4.7687 | 3.1344 | 2.5937 | 2.5217 | 3.0742 | 1.7639 | 1.7639 | H15 | 5.4151 | 4.2295 | 2.8112 | 2.1767 | 1.0928 | 6.4651 | 4.7687 | 4.4288 | 2.5937 | 3.1344 | 3.0742 | 2.5217 | 1.7639 | 1.7639 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.339 | S1 | C2 | H7 | 109.258 | |
S1 | C2 | H8 | 109.258 | C2 | S1 | H6 | 96.760 | |
C2 | C3 | C4 | 112.390 | C2 | C3 | H9 | 109.350 | |
C2 | C3 | H10 | 109.350 | C3 | C2 | H7 | 110.168 | |
C3 | C2 | H8 | 110.168 | C3 | C4 | C5 | 112.610 | |
C3 | C4 | H11 | 109.340 | C3 | C4 | H12 | 109.340 | |
C4 | C3 | H9 | 109.499 | C4 | C3 | H10 | 109.499 | |
C4 | C5 | H13 | 111.335 | C4 | C5 | H14 | 111.172 | |
C4 | C5 | H15 | 111.172 | C5 | C4 | H11 | 109.541 | |
C5 | C4 | H12 | 109.541 | H7 | C2 | H8 | 108.629 | |
H9 | C3 | H10 | 106.584 | H11 | C4 | H12 | 106.268 | |
H13 | C5 | H14 | 107.684 | H13 | C5 | H15 | 107.684 | |
H14 | C5 | H15 | 107.613 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.102 | |||
2 | C | -0.555 | |||
3 | C | -0.425 | |||
4 | C | -0.402 | |||
5 | C | -0.625 | |||
6 | H | 0.140 | |||
7 | H | 0.239 | |||
8 | H | 0.239 | |||
9 | H | 0.222 | |||
10 | H | 0.222 | |||
11 | H | 0.205 | |||
12 | H | 0.205 | |||
13 | H | 0.215 | |||
14 | H | 0.211 | |||
15 | H | 0.211 |
x | y | z | Total | |
---|---|---|---|---|
-1.852 | 0.192 | 0.000 | 1.862 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.596 | -1.494 | 0.000 |
y | -1.494 | 11.075 | 0.000 |
z | 0.000 | 0.000 | 7.361 |
<r2> | 263.667 |
---|---|
(<r2>)1/2 | 16.238 |