Vibrational Frequencies calculated at PBEPBE/6-311G*
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 |
3073 |
3041 |
73.11 |
|
|
|
2 |
A |
3050 |
3019 |
8.09 |
|
|
|
3 |
A |
2957 |
2926 |
15.71 |
|
|
|
4 |
A |
1692 |
1674 |
5.08 |
|
|
|
5 |
A |
1464 |
1449 |
7.43 |
|
|
|
6 |
A |
1381 |
1366 |
7.36 |
|
|
|
7 |
A |
1262 |
1248 |
0.12 |
|
|
|
8 |
A |
1000 |
990 |
0.63 |
|
|
|
9 |
A |
857 |
848 |
0.54 |
|
|
|
10 |
A |
279 |
276 |
0.01 |
|
|
|
11 |
A |
2998 |
2967 |
0.00 |
|
|
|
12 |
A |
1450 |
1435 |
0.00 |
|
|
|
13 |
A |
1023 |
1013 |
0.00 |
|
|
|
14 |
A |
961 |
951 |
0.00 |
|
|
|
15 |
A |
383 |
379 |
0.00 |
|
|
|
16 |
A |
138 |
137 |
0.00 |
|
|
|
17 |
A |
2999 |
2967 |
51.18 |
|
|
|
18 |
A |
1455 |
1440 |
16.50 |
|
|
|
19 |
A |
1030 |
1020 |
1.52 |
|
|
|
20 |
A |
669 |
662 |
45.81 |
|
|
|
21 |
A |
124 |
122 |
1.09 |
|
|
|
22 |
A |
3054 |
3022 |
26.97 |
|
|
|
23 |
A |
3036 |
3004 |
1.76 |
|
|
|
24 |
A |
2954 |
2923 |
48.21 |
|
|
|
25 |
A |
1458 |
1443 |
5.67 |
|
|
|
26 |
A |
1400 |
1386 |
12.21 |
|
|
|
27 |
A |
1352 |
1338 |
1.17 |
|
|
|
28 |
A |
1127 |
1115 |
0.66 |
|
|
|
29 |
A |
968 |
957 |
18.98 |
|
|
|
30 |
A |
554 |
549 |
7.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23072.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22832.4 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.169 |
|
|
|
2 |
C |
-0.169 |
|
|
|
3 |
C |
-0.680 |
|
|
|
4 |
C |
-0.680 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.217 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.224 |
|
|
|
10 |
H |
0.224 |
|
|
|
11 |
H |
0.224 |
|
|
|
12 |
H |
0.224 |
|
|
|
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 |
-0.202 |
0.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.316 |
0.000 |
0.000 |
y |
0.000 |
-25.171 |
0.000 |
z |
0.000 |
0.000 |
-26.190 |
|
Traceless |
| x | y | z |
x |
-2.636 |
0.000 |
0.000 |
y |
0.000 |
2.082 |
0.000 |
z |
0.000 |
0.000 |
0.554 |
|
Polar |
3z2-r2 | 1.108 |
x2-y2 | -3.145 |
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 |
4.922 |
0.000 |
0.000 |
y |
0.000 |
9.656 |
0.000 |
z |
0.000 |
0.000 |
6.613 |
<r2> (average value of r
2) Å
2
<r2> |
100.280 |
(<r2>)1/2 |
10.014 |