Vibrational Frequencies calculated at HF/cc-pVDZ
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 |
3384 |
3073 |
5.09 |
|
|
|
2 |
A1 |
3362 |
3052 |
2.61 |
|
|
|
3 |
A1 |
1780 |
1616 |
8.13 |
|
|
|
4 |
A1 |
1618 |
1469 |
1.19 |
|
|
|
5 |
A1 |
1263 |
1147 |
0.68 |
|
|
|
6 |
A1 |
1224 |
1111 |
5.44 |
|
|
|
7 |
A1 |
1168 |
1061 |
10.37 |
|
|
|
8 |
A1 |
1062 |
965 |
15.97 |
|
|
|
9 |
A1 |
733 |
665 |
5.34 |
|
|
|
10 |
A2 |
1124 |
1021 |
0.00 |
|
|
|
11 |
A2 |
1041 |
945 |
0.00 |
|
|
|
12 |
A2 |
838 |
761 |
0.00 |
|
|
|
13 |
A2 |
433 |
393 |
0.00 |
|
|
|
14 |
B1 |
1083 |
984 |
0.00 |
|
|
|
15 |
B1 |
842 |
764 |
41.91 |
|
|
|
16 |
B1 |
446 |
405 |
9.98 |
|
|
|
17 |
B2 |
3372 |
3062 |
27.44 |
|
|
|
18 |
B2 |
3352 |
3044 |
2.59 |
|
|
|
19 |
B2 |
1790 |
1626 |
1.60 |
|
|
|
20 |
B2 |
1565 |
1421 |
29.33 |
|
|
|
21 |
B2 |
1424 |
1293 |
3.43 |
|
|
|
22 |
B2 |
1161 |
1054 |
0.77 |
|
|
|
23 |
B2 |
1133 |
1029 |
3.14 |
|
|
|
24 |
B2 |
679 |
617 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17938.0 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 16287.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.045 |
-0.157 |
|
|
2 |
C |
-0.045 |
-0.157 |
|
|
3 |
C |
0.141 |
0.370 |
|
|
4 |
C |
0.141 |
0.370 |
|
|
5 |
H |
0.043 |
0.118 |
|
|
6 |
H |
0.043 |
0.118 |
|
|
7 |
H |
0.049 |
-0.012 |
|
|
8 |
H |
0.049 |
-0.012 |
|
|
9 |
N |
-0.188 |
-0.318 |
|
|
10 |
N |
-0.188 |
-0.318 |
|
|
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 |
4.216 |
4.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.421 |
0.000 |
0.000 |
y |
0.000 |
-29.363 |
0.000 |
z |
0.000 |
0.000 |
-37.823 |
|
Traceless |
| x | y | z |
x |
-2.828 |
0.000 |
0.000 |
y |
0.000 |
7.759 |
0.000 |
z |
0.000 |
0.000 |
-4.931 |
|
Polar |
3z2-r2 | -9.862 |
x2-y2 | -7.057 |
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 |
3.337 |
0.000 |
0.000 |
y |
0.000 |
9.078 |
0.000 |
z |
0.000 |
0.000 |
8.119 |
<r2> (average value of r
2) Å
2
<r2> |
114.242 |
(<r2>)1/2 |
10.688 |