Vibrational Frequencies calculated at HF/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' |
3329 |
3025 |
40.51 |
|
|
|
2 |
A' |
3313 |
3011 |
1.23 |
|
|
|
3 |
A' |
3236 |
2940 |
94.63 |
|
|
|
4 |
A' |
3232 |
2937 |
7.29 |
|
|
|
5 |
A' |
3181 |
2890 |
77.61 |
|
|
|
6 |
A' |
1634 |
1485 |
0.95 |
|
|
|
7 |
A' |
1615 |
1468 |
1.94 |
|
|
|
8 |
A' |
1480 |
1344 |
1.34 |
|
|
|
9 |
A' |
1368 |
1243 |
1.26 |
|
|
|
10 |
A' |
1309 |
1189 |
0.06 |
|
|
|
11 |
A' |
1220 |
1108 |
0.47 |
|
|
|
12 |
A' |
1110 |
1009 |
0.07 |
|
|
|
13 |
A' |
1046 |
950 |
4.49 |
|
|
|
14 |
A' |
1025 |
931 |
5.79 |
|
|
|
15 |
A' |
973 |
884 |
0.25 |
|
|
|
16 |
A' |
843 |
766 |
1.32 |
|
|
|
17 |
A' |
839 |
763 |
10.40 |
|
|
|
18 |
A' |
449 |
408 |
0.32 |
|
|
|
19 |
A" |
3310 |
3008 |
29.52 |
|
|
|
20 |
A" |
3213 |
2919 |
2.00 |
|
|
|
21 |
A" |
3167 |
2878 |
64.10 |
|
|
|
22 |
A" |
1604 |
1458 |
0.25 |
|
|
|
23 |
A" |
1433 |
1302 |
5.12 |
|
|
|
24 |
A" |
1381 |
1254 |
0.44 |
|
|
|
25 |
A" |
1327 |
1205 |
0.00 |
|
|
|
26 |
A" |
1226 |
1114 |
0.10 |
|
|
|
27 |
A" |
1200 |
1090 |
1.31 |
|
|
|
28 |
A" |
1163 |
1056 |
1.29 |
|
|
|
29 |
A" |
1060 |
963 |
4.74 |
|
|
|
30 |
A" |
1012 |
919 |
0.00 |
|
|
|
31 |
A" |
846 |
769 |
18.14 |
|
|
|
32 |
A" |
746 |
678 |
0.02 |
|
|
|
33 |
A" |
290 |
263 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27088.4 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24612.5 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.038 |
|
|
|
2 |
C |
0.038 |
|
|
|
3 |
C |
-0.392 |
|
|
|
4 |
C |
-0.392 |
|
|
|
5 |
C |
-0.233 |
|
|
|
6 |
H |
0.112 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.124 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.120 |
|
|
|
11 |
H |
0.120 |
|
|
|
12 |
H |
0.115 |
|
|
|
13 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.233 |
-0.060 |
0.000 |
0.241 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.596 |
0.176 |
0.000 |
y |
0.176 |
-31.181 |
0.000 |
z |
0.000 |
0.000 |
-32.593 |
|
Traceless |
| x | y | z |
x |
0.291 |
0.176 |
0.000 |
y |
0.176 |
0.913 |
0.000 |
z |
0.000 |
0.000 |
-1.204 |
|
Polar |
3z2-r2 | -2.408 |
x2-y2 | -0.414 |
xy | 0.176 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.360 |
-0.434 |
0.000 |
y |
-0.434 |
8.046 |
0.000 |
z |
0.000 |
0.000 |
7.782 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |