Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3604 |
3475 |
61.69 |
|
|
|
2 |
A' |
3240 |
3124 |
3.85 |
|
|
|
3 |
A' |
3230 |
3114 |
2.24 |
|
|
|
4 |
A' |
3217 |
3102 |
1.68 |
|
|
|
5 |
A' |
3187 |
3073 |
11.60 |
|
|
|
6 |
A' |
1752 |
1689 |
671.92 |
|
|
|
7 |
A' |
1664 |
1605 |
53.60 |
|
|
|
8 |
A' |
1588 |
1531 |
51.46 |
|
|
|
9 |
A' |
1493 |
1439 |
2.17 |
|
|
|
10 |
A' |
1455 |
1403 |
6.00 |
|
|
|
11 |
A' |
1388 |
1338 |
1.97 |
|
|
|
12 |
A' |
1248 |
1204 |
19.85 |
|
|
|
13 |
A' |
1227 |
1183 |
10.29 |
|
|
|
14 |
A' |
1168 |
1126 |
17.97 |
|
|
|
15 |
A' |
1111 |
1071 |
18.28 |
|
|
|
16 |
A' |
1022 |
985 |
4.17 |
|
|
|
17 |
A' |
998 |
962 |
14.06 |
|
|
|
18 |
A' |
823 |
793 |
8.01 |
|
|
|
19 |
A' |
618 |
596 |
0.68 |
|
|
|
20 |
A' |
547 |
527 |
7.10 |
|
|
|
21 |
A' |
455 |
439 |
6.51 |
|
|
|
22 |
A" |
1006 |
970 |
0.03 |
|
|
|
23 |
A" |
941 |
908 |
0.00 |
|
|
|
24 |
A" |
852 |
822 |
14.39 |
|
|
|
25 |
A" |
768 |
741 |
83.71 |
|
|
|
26 |
A" |
730 |
704 |
0.20 |
|
|
|
27 |
A" |
696 |
671 |
46.80 |
|
|
|
28 |
A" |
489 |
471 |
41.15 |
|
|
|
29 |
A" |
389 |
375 |
1.84 |
|
|
|
30 |
A" |
173 |
167 |
2.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20538.2 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 19803.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.338 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
C |
0.243 |
|
|
|
4 |
C |
-0.196 |
|
|
|
5 |
C |
0.010 |
|
|
|
6 |
C |
-0.171 |
|
|
|
7 |
O |
-0.562 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.137 |
|
|
|
10 |
H |
0.137 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.197 |
-4.436 |
0.000 |
4.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.592 |
0.232 |
0.000 |
y |
0.232 |
-48.483 |
0.000 |
z |
0.000 |
0.000 |
-43.551 |
|
Traceless |
| x | y | z |
x |
14.425 |
0.232 |
0.000 |
y |
0.232 |
-10.912 |
0.000 |
z |
0.000 |
0.000 |
-3.514 |
|
Polar |
3z2-r2 | -7.027 |
x2-y2 | 16.892 |
xy | 0.232 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.947 |
-0.013 |
0.000 |
y |
-0.013 |
13.677 |
0.000 |
z |
0.000 |
0.000 |
5.798 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |