Vibrational Frequencies calculated at PBEPBE/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' |
3634 |
3604 |
35.76 |
|
|
|
2 |
A' |
3441 |
3412 |
4.63 |
|
|
|
3 |
A' |
3080 |
3054 |
8.91 |
|
|
|
4 |
A' |
2980 |
2956 |
5.67 |
|
|
|
5 |
A' |
1679 |
1665 |
225.68 |
|
|
|
6 |
A' |
1432 |
1421 |
24.46 |
|
|
|
7 |
A' |
1384 |
1373 |
57.67 |
|
|
|
8 |
A' |
1335 |
1324 |
0.86 |
|
|
|
9 |
A' |
1215 |
1205 |
88.52 |
|
|
|
10 |
A' |
1059 |
1051 |
159.60 |
|
|
|
11 |
A' |
975 |
967 |
43.76 |
|
|
|
12 |
A' |
852 |
845 |
2.10 |
|
|
|
13 |
A' |
533 |
529 |
37.93 |
|
|
|
14 |
A' |
410 |
406 |
1.75 |
|
|
|
15 |
A" |
3041 |
3017 |
4.13 |
|
|
|
16 |
A" |
1421 |
1409 |
9.46 |
|
|
|
17 |
A" |
1023 |
1014 |
4.83 |
|
|
|
18 |
A" |
809 |
803 |
20.78 |
|
|
|
19 |
A" |
618 |
613 |
112.72 |
|
|
|
20 |
A" |
510 |
506 |
15.74 |
|
|
|
21 |
A" |
117 |
116 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15773.4 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 15644.1 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.819 |
|
|
|
2 |
C |
-0.172 |
|
|
|
3 |
N |
-0.918 |
|
|
|
4 |
O |
-0.554 |
|
|
|
5 |
H |
0.128 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.168 |
|
|
|
9 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.122 |
-1.141 |
0.000 |
1.600 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.838 |
-1.247 |
0.000 |
y |
-1.247 |
-27.693 |
0.000 |
z |
0.000 |
0.000 |
-25.517 |
|
Traceless |
| x | y | z |
x |
5.767 |
-1.247 |
0.000 |
y |
-1.247 |
-4.516 |
0.000 |
z |
0.000 |
0.000 |
-1.251 |
|
Polar |
3z2-r2 | -2.503 |
x2-y2 | 6.856 |
xy | -1.247 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.528 |
0.035 |
0.000 |
y |
0.035 |
7.236 |
0.000 |
z |
0.000 |
0.000 |
4.551 |
<r2> (average value of r
2) Å
2
<r2> |
75.611 |
(<r2>)1/2 |
8.695 |