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 | -38.793756 |
Energy at 298.15K | |
HF Energy | -38.793756 |
Nuclear repulsion energy | 101.546233 |
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' | 3143 | 3143 | 66.69 | |||
2 | A' | 3094 | 3094 | 63.79 | |||
3 | A' | 3076 | 3076 | 40.34 | |||
4 | A' | 3073 | 3073 | 25.33 | |||
5 | A' | 3067 | 3067 | 38.98 | |||
6 | A' | 2731 | 2731 | 31.07 | |||
7 | A' | 1517 | 1517 | 6.91 | |||
8 | A' | 1506 | 1506 | 2.15 | |||
9 | A' | 1499 | 1499 | 1.63 | |||
10 | A' | 1498 | 1498 | 1.26 | |||
11 | A' | 1437 | 1437 | 4.35 | |||
12 | A' | 1418 | 1418 | 6.46 | |||
13 | A' | 1347 | 1347 | 11.66 | |||
14 | A' | 1264 | 1264 | 24.69 | |||
15 | A' | 1147 | 1147 | 2.75 | |||
16 | A' | 1088 | 1088 | 0.47 | |||
17 | A' | 1056 | 1056 | 0.45 | |||
18 | A' | 951 | 951 | 3.76 | |||
19 | A' | 884 | 884 | 1.94 | |||
20 | A' | 768 | 768 | 4.02 | |||
21 | A' | 392 | 392 | 0.80 | |||
22 | A' | 323 | 323 | 0.87 | |||
23 | A' | 156 | 156 | 1.38 | |||
24 | A" | 3155 | 3155 | 114.67 | |||
25 | A" | 3147 | 3147 | 51.77 | |||
26 | A" | 3121 | 3121 | 23.02 | |||
27 | A" | 3097 | 3097 | 2.25 | |||
28 | A" | 1511 | 1511 | 9.39 | |||
29 | A" | 1341 | 1341 | 0.08 | |||
30 | A" | 1313 | 1313 | 1.08 | |||
31 | A" | 1220 | 1220 | 1.16 | |||
32 | A" | 1077 | 1077 | 1.09 | |||
33 | A" | 924 | 924 | 3.46 | |||
34 | A" | 785 | 785 | 0.20 | |||
35 | A" | 726 | 726 | 6.58 | |||
36 | A" | 278 | 278 | 26.09 | |||
37 | A" | 234 | 234 | 0.44 | |||
38 | A" | 118 | 118 | 0.34 | |||
39 | A" | 86 | 86 | 2.13 |
A | B | C |
---|---|---|
0.52140 | 0.04382 | 0.04170 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 1.402 | -1.857 | 0.000 |
C2 | -0.232 | -0.997 | 0.000 |
C3 | 0.000 | 0.527 | 0.000 |
C4 | -1.331 | 1.311 | 0.000 |
C5 | -1.100 | 2.838 | 0.000 |
H6 | 0.917 | -3.125 | 0.000 |
H7 | -0.799 | -1.294 | 0.894 |
H8 | -0.799 | -1.294 | -0.894 |
H9 | 0.593 | 0.808 | -0.887 |
H10 | 0.593 | 0.808 | 0.887 |
H11 | -1.924 | 1.026 | 0.886 |
H12 | -1.924 | 1.026 | -0.886 |
H13 | -2.055 | 3.386 | 0.000 |
H14 | -0.529 | 3.148 | 0.891 |
H15 | -0.529 | 3.148 | -0.891 |
S1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8466 | 2.7659 | 4.1841 | 5.3196 | 1.3572 | 2.4418 | 2.4418 | 2.9233 | 2.9233 | 4.4905 | 4.4905 | 6.2801 | 5.4383 | 5.4383 | C2 | 1.8466 | 1.5416 | 2.5564 | 3.9314 | 2.4183 | 1.1000 | 1.1000 | 2.1742 | 2.1742 | 2.7826 | 2.7826 | 4.7467 | 4.2501 | 4.2501 | C3 | 2.7659 | 1.5416 | 1.5445 | 2.5588 | 3.7654 | 2.1807 | 2.1807 | 1.1035 | 1.1035 | 2.1765 | 2.1765 | 3.5207 | 2.8184 | 2.8184 | C4 | 4.1841 | 2.5564 | 1.5445 | 1.5434 | 4.9731 | 2.8055 | 2.8055 | 2.1774 | 2.1774 | 1.1039 | 1.1039 | 2.1971 | 2.1932 | 2.1932 | C5 | 5.3196 | 3.9314 | 2.5588 | 1.5434 | 6.2942 | 4.2379 | 4.2379 | 2.7876 | 2.7876 | 2.1782 | 2.1782 | 1.1016 | 1.1028 | 1.1028 | H6 | 1.3572 | 2.4183 | 3.7654 | 4.9731 | 6.2942 | 2.6642 | 2.6642 | 4.0450 | 4.0450 | 5.1080 | 5.1080 | 7.1569 | 6.4988 | 6.4988 | H7 | 2.4418 | 1.1000 | 2.1807 | 2.8055 | 4.2379 | 2.6642 | 1.7890 | 3.0875 | 2.5219 | 2.5789 | 3.1337 | 4.9271 | 4.4504 | 4.7952 | H8 | 2.4418 | 1.1000 | 2.1807 | 2.8055 | 4.2379 | 2.6642 | 1.7890 | 2.5219 | 3.0875 | 3.1337 | 2.5789 | 4.9271 | 4.7952 | 4.4504 | H9 | 2.9233 | 2.1742 | 1.1035 | 2.1774 | 2.7876 | 4.0450 | 3.0875 | 2.5219 | 1.7736 | 3.0870 | 2.5273 | 3.8006 | 3.1455 | 2.5950 | H10 | 2.9233 | 2.1742 | 1.1035 | 2.1774 | 2.7876 | 4.0450 | 2.5219 | 3.0875 | 1.7736 | 2.5273 | 3.0870 | 3.8006 | 2.5950 | 3.1455 | H11 | 4.4905 | 2.7826 | 2.1765 | 1.1039 | 2.1782 | 5.1080 | 2.5789 | 3.1337 | 3.0870 | 2.5273 | 1.7716 | 2.5233 | 2.5396 | 3.0994 | H12 | 4.4905 | 2.7826 | 2.1765 | 1.1039 | 2.1782 | 5.1080 | 3.1337 | 2.5789 | 2.5273 | 3.0870 | 1.7716 | 2.5233 | 3.0994 | 2.5396 | H13 | 6.2801 | 4.7467 | 3.5207 | 2.1971 | 1.1016 | 7.1569 | 4.9271 | 4.9271 | 3.8006 | 3.8006 | 2.5233 | 2.5233 | 1.7834 | 1.7834 | H14 | 5.4383 | 4.2501 | 2.8184 | 2.1932 | 1.1028 | 6.4988 | 4.4504 | 4.7952 | 3.1455 | 2.5950 | 2.5396 | 3.0994 | 1.7834 | 1.7818 | H15 | 5.4383 | 4.2501 | 2.8184 | 2.1932 | 1.1028 | 6.4988 | 4.7952 | 4.4504 | 2.5950 | 3.1455 | 3.0994 | 2.5396 | 1.7834 | 1.7818 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 109.109 | S1 | C2 | H7 | 109.297 | |
S1 | C2 | H8 | 109.297 | C2 | S1 | H6 | 96.836 | |
C2 | C3 | C4 | 111.862 | C2 | C3 | H9 | 109.448 | |
C2 | C3 | H10 | 109.448 | C3 | C2 | H7 | 110.156 | |
C3 | C2 | H8 | 110.156 | C3 | C4 | C5 | 111.922 | |
C3 | C4 | H11 | 109.413 | C3 | C4 | H12 | 109.413 | |
C4 | C3 | H9 | 109.502 | C4 | C3 | H10 | 109.502 | |
C4 | C5 | H13 | 111.239 | C4 | C5 | H14 | 110.851 | |
C4 | C5 | H15 | 110.851 | C5 | C4 | H11 | 109.614 | |
C5 | C4 | H12 | 109.614 | H7 | C2 | H8 | 108.807 | |
H9 | C3 | H10 | 106.954 | H11 | C4 | H12 | 106.726 | |
H13 | C5 | H14 | 107.998 | H13 | C5 | H15 | 107.998 | |
H14 | C5 | H15 | 107.766 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.172 | |||
2 | C | -0.296 | |||
3 | C | -0.290 | |||
4 | C | -0.187 | |||
5 | C | -0.378 | |||
6 | H | 0.118 | |||
7 | H | 0.155 | |||
8 | H | 0.155 | |||
9 | H | 0.131 | |||
10 | H | 0.131 | |||
11 | H | 0.108 | |||
12 | H | 0.108 | |||
13 | H | 0.169 | |||
14 | H | 0.124 | |||
15 | H | 0.124 |
x | y | z | Total | |
---|---|---|---|---|
-1.878 | 0.167 | 0.000 | 1.885 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.153 | -1.670 | 0.000 |
y | -1.670 | 10.506 | 0.000 |
z | 0.000 | 0.000 | 6.497 |
<r2> | 182.818 |
---|---|
(<r2>)1/2 | 13.521 |