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S1C2
Vibrational Frequencies calculated at B3LYP/6-31G*
Geometric Data calculated at B3LYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B3LYP/6-31G*
| hartrees |
Energy at 0K | -193.462323 |
Energy at 298.15K | |
HF Energy | -193.462323 |
Nuclear repulsion energy | 148.557535 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3264 |
3134 |
0.07 |
|
|
|
2 |
A1 |
3256 |
3127 |
15.02 |
|
|
|
3 |
A1 |
3225 |
3097 |
1.69 |
|
|
|
4 |
A1 |
1594 |
1531 |
0.00 |
|
|
|
5 |
A1 |
1470 |
1412 |
2.01 |
|
|
|
6 |
A1 |
1153 |
1107 |
0.00 |
|
|
|
7 |
A1 |
1095 |
1051 |
8.67 |
|
|
|
8 |
A1 |
1047 |
1005 |
8.41 |
|
|
|
9 |
A1 |
845 |
812 |
0.27 |
|
|
|
10 |
A2 |
901 |
866 |
0.00 |
|
|
|
11 |
A2 |
819 |
787 |
0.00 |
|
|
|
12 |
A2 |
529 |
508 |
0.00 |
|
|
|
13 |
B1 |
879 |
844 |
6.07 |
|
|
|
14 |
B1 |
720 |
691 |
1.55 |
|
|
|
15 |
B1 |
686 |
659 |
74.43 |
|
|
|
16 |
B1 |
494 |
474 |
9.61 |
|
|
|
17 |
B2 |
3240 |
3112 |
21.94 |
|
|
|
18 |
B2 |
3226 |
3098 |
9.50 |
|
|
|
19 |
B2 |
1418 |
1362 |
36.99 |
|
|
|
20 |
B2 |
1311 |
1259 |
0.00 |
|
|
|
21 |
B2 |
1227 |
1179 |
1.80 |
|
|
|
22 |
B2 |
978 |
940 |
0.56 |
|
|
|
23 |
B2 |
927 |
890 |
2.31 |
|
|
|
24 |
B2 |
35i |
33i |
4.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17134.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 16453.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at B3LYP/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.226 |
C2 |
0.000 |
1.125 |
0.394 |
C3 |
0.000 |
0.680 |
-1.007 |
C4 |
0.000 |
-0.680 |
-1.007 |
C5 |
0.000 |
-1.125 |
0.394 |
H6 |
0.000 |
0.000 |
2.308 |
H7 |
0.000 |
2.161 |
0.716 |
H8 |
0.000 |
1.338 |
-1.868 |
H9 |
0.000 |
-1.338 |
-1.868 |
H10 |
0.000 |
-2.161 |
0.716 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.3995 | 2.3344 | 2.3344 | 1.3995 | 1.0821 | 2.2204 | 3.3706 | 3.3706 | 2.2204 |
C2 | 1.3995 | | 1.4697 | 2.2848 | 2.2500 | 2.2206 | 1.0849 | 2.2714 | 3.3434 | 3.3018 | C3 | 2.3344 | 1.4697 | | 1.3602 | 2.2848 | 3.3843 | 2.2719 | 1.0831 | 2.1935 | 3.3227 | C4 | 2.3344 | 2.2848 | 1.3602 | | 1.4697 | 3.3843 | 3.3227 | 2.1935 | 1.0831 | 2.2719 | C5 | 1.3995 | 2.2500 | 2.2848 | 1.4697 | | 2.2206 | 3.3018 | 3.3434 | 2.2714 | 1.0849 | H6 | 1.0821 | 2.2206 | 3.3843 | 3.3843 | 2.2206 | | 2.6842 | 4.3849 | 4.3849 | 2.6842 | H7 | 2.2204 | 1.0849 | 2.2719 | 3.3227 | 3.3018 | 2.6842 | | 2.7117 | 4.3491 | 4.3220 | H8 | 3.3706 | 2.2714 | 1.0831 | 2.1935 | 3.3434 | 4.3849 | 2.7117 | | 2.6751 | 4.3491 | H9 | 3.3706 | 3.3434 | 2.1935 | 1.0831 | 2.2714 | 4.3849 | 4.3491 | 2.6751 | | 2.7117 | H10 | 2.2204 | 3.3018 | 3.3227 | 2.2719 | 1.0849 | 2.6842 | 4.3220 | 4.3491 | 2.7117 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
108.877 |
|
C1 |
C2 |
H7 |
126.222 |
C1 |
C5 |
C4 |
108.877 |
|
C1 |
C5 |
H10 |
126.222 |
C2 |
C1 |
C5 |
107.001 |
|
C2 |
C1 |
H6 |
126.499 |
C2 |
C3 |
C4 |
107.622 |
|
C2 |
C3 |
H8 |
125.002 |
C3 |
C2 |
H7 |
124.901 |
|
C3 |
C4 |
C5 |
107.622 |
C3 |
C4 |
H9 |
127.376 |
|
C4 |
C3 |
H8 |
127.376 |
C4 |
C5 |
H10 |
124.901 |
|
C5 |
C1 |
H6 |
126.499 |
C5 |
C4 |
H9 |
125.002 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.152 |
|
|
|
2 |
C |
-0.118 |
|
|
|
3 |
C |
-0.141 |
|
|
|
4 |
C |
-0.141 |
|
|
|
5 |
C |
-0.118 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.045 |
0.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.272 |
0.000 |
0.000 |
y |
0.000 |
-25.412 |
0.000 |
z |
0.000 |
0.000 |
-27.273 |
|
Traceless |
| x | y | z |
x |
-5.930 |
0.000 |
0.000 |
y |
0.000 |
4.360 |
0.000 |
z |
0.000 |
0.000 |
1.570 |
|
Polar |
3z2-r2 | 3.139 |
x2-y2 | -6.860 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.703 |
0.000 |
0.000 |
y |
0.000 |
8.728 |
0.000 |
z |
0.000 |
0.000 |
7.882 |
<r2> (average value of r
2) Å
2
<r2> |
87.723 |
(<r2>)1/2 |
9.366 |