Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3251 |
3138 |
0.01 |
|
|
|
2 |
A' |
3185 |
3075 |
11.54 |
|
|
|
3 |
A' |
3080 |
2974 |
39.65 |
|
|
|
4 |
A' |
2339 |
2258 |
80.87 |
|
|
|
5 |
A' |
1540 |
1486 |
3.16 |
|
|
|
6 |
A' |
1408 |
1360 |
5.72 |
|
|
|
7 |
A' |
1198 |
1157 |
0.43 |
|
|
|
8 |
A' |
1145 |
1105 |
12.85 |
|
|
|
9 |
A' |
1107 |
1068 |
4.46 |
|
|
|
10 |
A' |
953 |
920 |
1.04 |
|
|
|
11 |
A' |
903 |
872 |
49.05 |
|
|
|
12 |
A' |
792 |
765 |
6.83 |
|
|
|
13 |
A' |
612 |
591 |
25.88 |
|
|
|
14 |
A' |
533 |
515 |
0.15 |
|
|
|
15 |
A' |
432 |
417 |
0.89 |
|
|
|
16 |
A' |
198 |
191 |
2.82 |
|
|
|
17 |
A" |
3187 |
3077 |
2.08 |
|
|
|
18 |
A" |
3084 |
2978 |
25.65 |
|
|
|
19 |
A" |
1496 |
1445 |
0.40 |
|
|
|
20 |
A" |
1295 |
1250 |
0.00 |
|
|
|
21 |
A" |
1149 |
1109 |
0.18 |
|
|
|
22 |
A" |
1096 |
1058 |
0.08 |
|
|
|
23 |
A" |
1033 |
997 |
0.51 |
|
|
|
24 |
A" |
946 |
914 |
0.07 |
|
|
|
25 |
A" |
847 |
818 |
0.08 |
|
|
|
26 |
A" |
558 |
539 |
0.42 |
|
|
|
27 |
A" |
193 |
186 |
5.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18780.2 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 18130.4 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.156 |
|
|
|
2 |
H |
0.141 |
|
|
|
3 |
C |
-0.395 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.141 |
|
|
|
6 |
C |
-0.395 |
|
|
|
7 |
C |
0.088 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
C |
-0.000 |
|
|
|
10 |
N |
-0.091 |
|
|
|
11 |
C |
0.040 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.039 |
4.209 |
0.000 |
4.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.237 |
-0.413 |
0.000 |
y |
-0.413 |
-46.842 |
0.000 |
z |
0.000 |
0.000 |
-32.426 |
|
Traceless |
| x | y | z |
x |
5.398 |
-0.413 |
0.000 |
y |
-0.413 |
-13.510 |
0.000 |
z |
0.000 |
0.000 |
8.113 |
|
Polar |
3z2-r2 | 16.226 |
x2-y2 | 12.605 |
xy | -0.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.626 |
0.450 |
0.000 |
y |
0.450 |
11.143 |
0.000 |
z |
0.000 |
0.000 |
7.647 |
<r2> (average value of r
2) Å
2
<r2> |
144.212 |
(<r2>)1/2 |
12.009 |