Vibrational Frequencies calculated at ROHF/6-311+G(3df,2p)
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' |
3282 |
2981 |
45.74 |
|
|
|
2 |
A' |
3212 |
2918 |
31.72 |
|
|
|
3 |
A' |
3175 |
2885 |
58.96 |
|
|
|
4 |
A' |
3115 |
2830 |
56.83 |
|
|
|
5 |
A' |
1609 |
1461 |
5.39 |
|
|
|
6 |
A' |
1606 |
1459 |
12.67 |
|
|
|
7 |
A' |
1540 |
1399 |
2.66 |
|
|
|
8 |
A' |
1276 |
1159 |
2.01 |
|
|
|
9 |
A' |
1142 |
1037 |
0.52 |
|
|
|
10 |
A' |
923 |
839 |
1.56 |
|
|
|
11 |
A' |
540 |
491 |
19.57 |
|
|
|
12 |
A' |
381 |
346 |
1.57 |
|
|
|
13 |
A' |
192 |
174 |
0.10 |
|
|
|
14 |
A" |
3213 |
2919 |
35.78 |
|
|
|
15 |
A" |
3172 |
2882 |
10.22 |
|
|
|
16 |
A" |
3110 |
2825 |
27.61 |
|
|
|
17 |
A" |
1600 |
1454 |
0.58 |
|
|
|
18 |
A" |
1593 |
1448 |
0.93 |
|
|
|
19 |
A" |
1538 |
1397 |
5.36 |
|
|
|
20 |
A" |
1473 |
1338 |
4.65 |
|
|
|
21 |
A" |
1200 |
1090 |
0.00 |
|
|
|
22 |
A" |
1016 |
923 |
0.27 |
|
|
|
23 |
A" |
1006 |
914 |
0.43 |
|
|
|
24 |
A" |
149 |
135 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20529.7 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18651.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.227 |
|
|
|
2 |
C |
-0.321 |
|
|
|
3 |
C |
-0.321 |
|
|
|
4 |
H |
0.113 |
|
|
|
5 |
H |
0.131 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.300 |
-0.152 |
0.000 |
0.336 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.529 |
0.607 |
-0.000 |
y |
0.607 |
-21.008 |
0.001 |
z |
-0.000 |
0.001 |
-20.971 |
|
Traceless |
| x | y | z |
x |
-0.539 |
0.607 |
-0.000 |
y |
0.607 |
0.242 |
0.001 |
z |
-0.000 |
0.001 |
0.298 |
|
Polar |
3z2-r2 | 0.595 |
x2-y2 | -0.521 |
xy | 0.607 |
xz | -0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
61.320 |
(<r2>)1/2 |
7.831 |