Vibrational Frequencies calculated at B3LYP/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 |
A' |
3531 |
3425 |
11.31 |
|
|
|
2 |
A' |
3201 |
3105 |
14.88 |
|
|
|
3 |
A' |
3177 |
3082 |
3.98 |
|
|
|
4 |
A' |
3160 |
3065 |
18.91 |
|
|
|
5 |
A' |
1667 |
1617 |
127.10 |
|
|
|
6 |
A' |
1635 |
1586 |
19.34 |
|
|
|
7 |
A' |
1531 |
1485 |
58.82 |
|
|
|
8 |
A' |
1312 |
1273 |
48.91 |
|
|
|
9 |
A' |
1189 |
1153 |
7.48 |
|
|
|
10 |
A' |
1049 |
1018 |
2.81 |
|
|
|
11 |
A' |
1006 |
976 |
0.58 |
|
|
|
12 |
A' |
989 |
960 |
0.13 |
|
|
|
13 |
A' |
885 |
859 |
7.18 |
|
|
|
14 |
A' |
834 |
809 |
2.33 |
|
|
|
15 |
A' |
766 |
743 |
55.79 |
|
|
|
16 |
A' |
706 |
685 |
15.39 |
|
|
|
17 |
A' |
611 |
593 |
262.64 |
|
|
|
18 |
A' |
535 |
519 |
3.45 |
|
|
|
19 |
A' |
509 |
493 |
58.65 |
|
|
|
20 |
A' |
223 |
216 |
4.95 |
|
|
|
21 |
A" |
3630 |
3521 |
9.44 |
|
|
|
22 |
A" |
3183 |
3088 |
39.36 |
|
|
|
23 |
A" |
3161 |
3066 |
4.52 |
|
|
|
24 |
A" |
1637 |
1587 |
4.54 |
|
|
|
25 |
A" |
1497 |
1453 |
1.56 |
|
|
|
26 |
A" |
1370 |
1329 |
10.16 |
|
|
|
27 |
A" |
1350 |
1309 |
0.02 |
|
|
|
28 |
A" |
1167 |
1132 |
1.67 |
|
|
|
29 |
A" |
1134 |
1100 |
3.27 |
|
|
|
30 |
A" |
1069 |
1037 |
3.50 |
|
|
|
31 |
A" |
967 |
938 |
0.00 |
|
|
|
32 |
A" |
827 |
802 |
0.07 |
|
|
|
33 |
A" |
632 |
613 |
0.30 |
|
|
|
34 |
A" |
418 |
406 |
0.22 |
|
|
|
35 |
A" |
383 |
371 |
0.33 |
|
|
|
36 |
A" |
286 |
278 |
18.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25612.9 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 24844.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.028 |
|
|
0.000 |
2 |
C |
0.034 |
|
|
0.000 |
3 |
C |
0.043 |
|
|
0.000 |
4 |
C |
0.018 |
|
|
0.000 |
5 |
C |
0.043 |
|
|
0.000 |
6 |
C |
0.034 |
|
|
0.000 |
7 |
N |
-0.112 |
|
|
0.000 |
8 |
H |
-0.046 |
|
|
0.000 |
9 |
H |
-0.034 |
|
|
0.000 |
10 |
H |
-0.040 |
|
|
0.000 |
11 |
H |
-0.034 |
|
|
0.000 |
12 |
H |
-0.046 |
|
|
0.000 |
13 |
H |
0.084 |
|
|
0.000 |
14 |
H |
0.084 |
|
|
0.000 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.013 |
1.450 |
0.000 |
1.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.624 |
-3.154 |
0.000 |
y |
-3.154 |
-34.583 |
0.000 |
z |
0.000 |
0.000 |
-37.103 |
|
Traceless |
| x | y | z |
x |
-9.781 |
-3.154 |
0.000 |
y |
-3.154 |
6.780 |
0.000 |
z |
0.000 |
0.000 |
3.001 |
|
Polar |
3z2-r2 | 6.001 |
x2-y2 | -11.041 |
xy | -3.154 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.197 |
-0.140 |
0.000 |
y |
-0.140 |
14.162 |
0.000 |
z |
0.000 |
0.000 |
11.888 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |