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 | -195.210230 |
Energy at 298.15K | -195.220678 |
Nuclear repulsion energy | 171.345194 |
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' | 3291 | 2991 | 26.62 | |||
2 | A' | 3257 | 2959 | 30.73 | |||
3 | A' | 3221 | 2927 | 20.61 | |||
4 | A' | 3215 | 2921 | 54.46 | |||
5 | A' | 3158 | 2869 | 25.30 | |||
6 | A' | 3147 | 2860 | 48.08 | |||
7 | A' | 3134 | 2848 | 43.95 | |||
8 | A' | 1873 | 1702 | 0.08 | |||
9 | A' | 1624 | 1476 | 3.05 | |||
10 | A' | 1610 | 1463 | 10.14 | |||
11 | A' | 1602 | 1456 | 1.48 | |||
12 | A' | 1544 | 1403 | 5.47 | |||
13 | A' | 1536 | 1395 | 0.85 | |||
14 | A' | 1499 | 1362 | 11.10 | |||
15 | A' | 1447 | 1315 | 0.92 | |||
16 | A' | 1432 | 1302 | 0.46 | |||
17 | A' | 1231 | 1118 | 1.09 | |||
18 | A' | 1145 | 1040 | 3.65 | |||
19 | A' | 1116 | 1014 | 2.37 | |||
20 | A' | 1009 | 917 | 5.38 | |||
21 | A' | 905 | 822 | 0.04 | |||
22 | A' | 619 | 562 | 0.20 | |||
23 | A' | 389 | 354 | 0.28 | |||
24 | A' | 218 | 198 | 0.35 | |||
25 | A" | 3218 | 2923 | 51.48 | |||
26 | A" | 3187 | 2896 | 32.44 | |||
27 | A" | 3149 | 2861 | 21.71 | |||
28 | A" | 1615 | 1468 | 6.43 | |||
29 | A" | 1598 | 1452 | 6.00 | |||
30 | A" | 1399 | 1271 | 0.69 | |||
31 | A" | 1208 | 1097 | 3.11 | |||
32 | A" | 1172 | 1065 | 5.19 | |||
33 | A" | 1106 | 1005 | 36.77 | |||
34 | A" | 909 | 825 | 1.12 | |||
35 | A" | 780 | 709 | 0.44 | |||
36 | A" | 320 | 291 | 1.83 | |||
37 | A" | 240 | 218 | 0.37 | |||
38 | A" | 217 | 198 | 2.67 | |||
39 | A" | 133 | 121 | 0.06 |
A | B | C |
---|---|---|
0.45720 | 0.08174 | 0.07206 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.755 | -1.210 | 0.000 |
C2 | -0.982 | -0.158 | 0.000 |
H3 | -0.255 | 1.769 | 0.000 |
C4 | 0.000 | 0.720 | 0.000 |
H5 | -2.939 | -0.220 | 0.873 |
H6 | -2.939 | -0.220 | -0.873 |
H7 | -2.593 | 1.263 | 0.000 |
C8 | -2.442 | 0.191 | 0.000 |
H9 | 1.917 | 0.931 | -0.865 |
H10 | 1.917 | 0.931 | 0.865 |
C11 | 1.479 | 0.438 | 0.000 |
H12 | 2.967 | -1.118 | 0.000 |
H13 | 1.513 | -1.546 | 0.877 |
H14 | 1.513 | -1.546 | -0.877 |
C15 | 1.887 | -1.030 | 0.000 |
H1 | C2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0766 | 3.0207 | 2.0727 | 2.5516 | 2.5516 | 3.0820 | 2.1931 | 3.5318 | 3.5318 | 2.7764 | 3.7227 | 2.4548 | 2.4548 | 2.6477 | C2 | 1.0766 | 2.0590 | 1.3168 | 2.1440 | 2.1440 | 2.1489 | 1.5014 | 3.2150 | 3.2150 | 2.5317 | 4.0632 | 2.9864 | 2.9864 | 2.9978 | H3 | 3.0207 | 2.0590 | 1.0793 | 3.4528 | 3.4528 | 2.3924 | 2.6963 | 2.4835 | 2.4835 | 2.1858 | 4.3258 | 3.8576 | 3.8576 | 3.5241 | C4 | 2.0727 | 1.3168 | 1.0793 | 3.2067 | 3.2067 | 2.6496 | 2.4983 | 2.1138 | 2.1138 | 1.5058 | 3.4899 | 2.8623 | 2.8623 | 2.5733 | H5 | 2.5516 | 2.1440 | 3.4528 | 3.2067 | 1.7453 | 1.7557 | 1.0855 | 5.2846 | 4.9908 | 4.5513 | 6.0368 | 4.6451 | 4.9637 | 4.9702 | H6 | 2.5516 | 2.1440 | 3.4528 | 3.2067 | 1.7453 | 1.7557 | 1.0855 | 4.9908 | 5.2846 | 4.5513 | 6.0368 | 4.9637 | 4.6451 | 4.9702 | H7 | 3.0820 | 2.1489 | 2.3924 | 2.6496 | 1.7557 | 1.7557 | 1.0827 | 4.6047 | 4.6047 | 4.1552 | 6.0485 | 5.0521 | 5.0521 | 5.0329 | C8 | 2.1931 | 1.5014 | 2.6963 | 2.4983 | 1.0855 | 1.0855 | 1.0827 | 4.5051 | 4.5051 | 3.9286 | 5.5646 | 4.4077 | 4.4077 | 4.4974 | H9 | 3.5318 | 3.2150 | 2.4835 | 2.1138 | 5.2846 | 4.9908 | 4.6047 | 4.5051 | 1.7294 | 1.0875 | 2.4592 | 3.0548 | 2.5096 | 2.1435 | H10 | 3.5318 | 3.2150 | 2.4835 | 2.1138 | 4.9908 | 5.2846 | 4.6047 | 4.5051 | 1.7294 | 1.0875 | 2.4592 | 2.5096 | 3.0548 | 2.1435 | C11 | 2.7764 | 2.5317 | 2.1858 | 1.5058 | 4.5513 | 4.5513 | 4.1552 | 3.9286 | 1.0875 | 1.0875 | 2.1527 | 2.1693 | 2.1693 | 1.5236 | H12 | 3.7227 | 4.0632 | 4.3258 | 3.4899 | 6.0368 | 6.0368 | 6.0485 | 5.5646 | 2.4592 | 2.4592 | 2.1527 | 1.7507 | 1.7507 | 1.0836 | H13 | 2.4548 | 2.9864 | 3.8576 | 2.8623 | 4.6451 | 4.9637 | 5.0521 | 4.4077 | 3.0548 | 2.5096 | 2.1693 | 1.7507 | 1.7541 | 1.0838 | H14 | 2.4548 | 2.9864 | 3.8576 | 2.8623 | 4.9637 | 4.6451 | 5.0521 | 4.4077 | 2.5096 | 3.0548 | 2.1693 | 1.7507 | 1.7541 | 1.0838 | C15 | 2.6477 | 2.9978 | 3.5241 | 2.5733 | 4.9702 | 4.9702 | 5.0329 | 4.4974 | 2.1435 | 2.1435 | 1.5236 | 1.0836 | 1.0838 | 1.0838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 119.662 | H1 | C2 | C8 | 115.594 | |
C2 | C4 | H3 | 118.144 | C2 | C4 | C11 | 127.399 | |
C2 | C8 | H5 | 110.930 | C2 | C8 | H6 | 110.930 | |
C2 | C8 | H7 | 111.496 | H3 | C4 | C11 | 114.457 | |
C4 | C2 | C8 | 124.744 | C4 | C11 | H9 | 108.112 | |
C4 | C11 | H10 | 108.112 | C4 | C11 | C15 | 116.305 | |
H5 | C8 | H6 | 107.013 | H5 | C8 | H7 | 108.151 | |
H6 | C8 | H7 | 108.151 | H9 | C11 | H10 | 105.331 | |
H9 | C11 | C15 | 109.211 | H10 | C11 | C15 | 109.211 | |
C11 | C15 | H12 | 110.173 | C11 | C15 | H13 | 111.489 | |
C11 | C15 | H14 | 111.489 | H12 | C15 | H13 | 107.747 | |
H12 | C15 | H14 | 107.747 | H13 | C15 | H14 | 108.039 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.099 | |||
2 | C | 0.062 | |||
3 | H | 0.088 | |||
4 | C | -0.169 | |||
5 | H | 0.128 | |||
6 | H | 0.128 | |||
7 | H | 0.112 | |||
8 | C | -0.387 | |||
9 | H | 0.118 | |||
10 | H | 0.118 | |||
11 | C | -0.210 | |||
12 | H | 0.120 | |||
13 | H | 0.139 | |||
14 | H | 0.139 | |||
15 | C | -0.486 |
x | y | z | Total | |
---|---|---|---|---|
0.089 | 0.012 | 0.000 | 0.090 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.142 | 0.537 | 0.000 |
y | 0.537 | 8.640 | 0.000 |
z | 0.000 | 0.000 | 7.202 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |