Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3216 |
3088 |
8.37 |
|
|
|
2 |
A1 |
3192 |
3065 |
8.76 |
|
|
|
3 |
A1 |
3172 |
3046 |
11.48 |
|
|
|
4 |
A1 |
1644 |
1579 |
23.01 |
|
|
|
5 |
A1 |
1532 |
1471 |
3.03 |
|
|
|
6 |
A1 |
1254 |
1204 |
2.86 |
|
|
|
7 |
A1 |
1101 |
1057 |
3.21 |
|
|
|
8 |
A1 |
1051 |
1009 |
4.31 |
|
|
|
9 |
A1 |
1012 |
972 |
7.43 |
|
|
|
10 |
A1 |
614 |
590 |
4.21 |
|
|
|
11 |
A2 |
994 |
954 |
0.00 |
|
|
|
12 |
A2 |
898 |
862 |
0.00 |
|
|
|
13 |
A2 |
386 |
371 |
0.00 |
|
|
|
14 |
B1 |
1010 |
970 |
0.00 |
|
|
|
15 |
B1 |
957 |
919 |
0.02 |
|
|
|
16 |
B1 |
763 |
733 |
7.34 |
|
|
|
17 |
B1 |
719 |
690 |
43.90 |
|
|
|
18 |
B1 |
422 |
405 |
3.40 |
|
|
|
19 |
B2 |
3208 |
3080 |
34.28 |
|
|
|
20 |
B2 |
3170 |
3044 |
33.05 |
|
|
|
21 |
B2 |
1639 |
1574 |
8.70 |
|
|
|
22 |
B2 |
1488 |
1428 |
25.91 |
|
|
|
23 |
B2 |
1398 |
1343 |
0.03 |
|
|
|
24 |
B2 |
1309 |
1257 |
0.13 |
|
|
|
25 |
B2 |
1181 |
1134 |
1.72 |
|
|
|
26 |
B2 |
1086 |
1043 |
0.26 |
|
|
|
27 |
B2 |
670 |
644 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19541.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 18765.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.406 |
-0.598 |
|
-0.627 |
2 |
C |
-0.104 |
0.191 |
|
0.242 |
3 |
C |
0.039 |
0.416 |
|
0.456 |
4 |
C |
0.039 |
0.416 |
|
0.456 |
5 |
C |
-0.136 |
-0.379 |
|
-0.476 |
6 |
C |
-0.136 |
-0.379 |
|
-0.476 |
7 |
H |
0.144 |
0.056 |
|
0.065 |
8 |
H |
0.142 |
0.003 |
|
0.012 |
9 |
H |
0.142 |
0.003 |
|
0.012 |
10 |
H |
0.138 |
0.136 |
|
0.170 |
11 |
H |
0.138 |
0.136 |
|
0.170 |
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 |
-2.192 |
2.192 |
CHELPG |
0.000 |
0.000 |
-2.184 |
2.184 |
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
-2.192 |
2.192 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.858 |
0.000 |
0.000 |
y |
0.000 |
-29.121 |
0.000 |
z |
0.000 |
0.000 |
-35.726 |
|
Traceless |
| x | y | z |
x |
-4.434 |
0.000 |
0.000 |
y |
0.000 |
7.171 |
0.000 |
z |
0.000 |
0.000 |
-2.736 |
|
Polar |
3z2-r2 | -5.473 |
x2-y2 | -7.737 |
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 |
3.069 |
0.000 |
0.000 |
y |
0.000 |
10.136 |
0.000 |
z |
0.000 |
0.000 |
9.227 |
<r2> (average value of r
2) Å
2
<r2> |
121.541 |
(<r2>)1/2 |
11.025 |