Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3288 |
3136 |
21.15 |
|
|
|
2 |
A' |
3211 |
3062 |
45.62 |
|
|
|
3 |
A' |
3202 |
3054 |
13.08 |
|
|
|
4 |
A' |
3190 |
3042 |
8.23 |
|
|
|
5 |
A' |
3181 |
3034 |
7.10 |
|
|
|
6 |
A' |
3169 |
3022 |
2.48 |
|
|
|
7 |
A' |
3060 |
2918 |
30.28 |
|
|
|
8 |
A' |
1764 |
1682 |
9.62 |
|
|
|
9 |
A' |
1702 |
1623 |
2.33 |
|
|
|
10 |
A' |
1540 |
1468 |
9.79 |
|
|
|
11 |
A' |
1513 |
1443 |
12.62 |
|
|
|
12 |
A' |
1468 |
1400 |
7.63 |
|
|
|
13 |
A' |
1442 |
1375 |
0.47 |
|
|
|
14 |
A' |
1360 |
1297 |
0.57 |
|
|
|
15 |
A' |
1334 |
1272 |
1.45 |
|
|
|
16 |
A' |
1226 |
1169 |
2.60 |
|
|
|
17 |
A' |
1098 |
1047 |
0.22 |
|
|
|
18 |
A' |
1000 |
954 |
13.72 |
|
|
|
19 |
A' |
920 |
877 |
1.67 |
|
|
|
20 |
A' |
636 |
607 |
5.96 |
|
|
|
21 |
A' |
397 |
379 |
3.73 |
|
|
|
22 |
A' |
222 |
212 |
0.22 |
|
|
|
23 |
A" |
3119 |
2974 |
21.77 |
|
|
|
24 |
A" |
1530 |
1459 |
10.56 |
|
|
|
25 |
A" |
1098 |
1047 |
0.01 |
|
|
|
26 |
A" |
1066 |
1017 |
12.35 |
|
|
|
27 |
A" |
1029 |
981 |
0.25 |
|
|
|
28 |
A" |
977 |
932 |
68.99 |
|
|
|
29 |
A" |
827 |
789 |
9.76 |
|
|
|
30 |
A" |
661 |
631 |
33.13 |
|
|
|
31 |
A" |
367 |
350 |
0.14 |
|
|
|
32 |
A" |
140 |
134 |
0.02 |
|
|
|
33 |
A" |
119 |
114 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25426.4 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 24249.2 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.353 |
|
|
|
2 |
C |
-0.094 |
|
|
|
3 |
C |
-0.139 |
|
|
|
4 |
C |
-0.140 |
|
|
|
5 |
C |
-0.511 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.145 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.172 |
|
|
|
13 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.512 |
-0.223 |
0.000 |
0.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.603 |
0.220 |
0.000 |
y |
0.220 |
-29.210 |
0.000 |
z |
0.000 |
0.000 |
-34.411 |
|
Traceless |
| x | y | z |
x |
3.208 |
0.220 |
0.000 |
y |
0.220 |
2.297 |
0.000 |
z |
0.000 |
0.000 |
-5.504 |
|
Polar |
3z2-r2 | -11.009 |
x2-y2 | 0.607 |
xy | 0.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.003 |
0.877 |
0.000 |
y |
0.877 |
7.028 |
0.000 |
z |
0.000 |
0.000 |
3.567 |
<r2> (average value of r
2) Å
2
<r2> |
155.854 |
(<r2>)1/2 |
12.484 |