Vibrational Frequencies calculated at B1B95/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3229 |
3083 |
28.18 |
|
|
|
2 |
A' |
3204 |
3059 |
1.20 |
|
|
|
3 |
A' |
3164 |
3021 |
13.72 |
|
|
|
4 |
A' |
3049 |
2911 |
1.94 |
|
|
|
5 |
A' |
1816 |
1734 |
181.83 |
|
|
|
6 |
A' |
1719 |
1641 |
16.67 |
|
|
|
7 |
A' |
1647 |
1572 |
8.00 |
|
|
|
8 |
A' |
1429 |
1364 |
0.23 |
|
|
|
9 |
A' |
1401 |
1337 |
23.93 |
|
|
|
10 |
A' |
1362 |
1301 |
0.95 |
|
|
|
11 |
A' |
1338 |
1278 |
8.51 |
|
|
|
12 |
A' |
1255 |
1198 |
7.96 |
|
|
|
13 |
A' |
1225 |
1169 |
2.01 |
|
|
|
14 |
A' |
1040 |
993 |
11.70 |
|
|
|
15 |
A' |
976 |
932 |
5.03 |
|
|
|
16 |
A' |
941 |
898 |
6.17 |
|
|
|
17 |
A' |
756 |
722 |
11.88 |
|
|
|
18 |
A' |
586 |
559 |
3.89 |
|
|
|
19 |
A' |
498 |
475 |
15.47 |
|
|
|
20 |
A' |
437 |
417 |
13.58 |
|
|
|
21 |
A" |
3081 |
2941 |
0.32 |
|
|
|
22 |
A" |
1179 |
1125 |
3.94 |
|
|
|
23 |
A" |
992 |
948 |
1.81 |
|
|
|
24 |
A" |
979 |
935 |
1.06 |
|
|
|
25 |
A" |
866 |
827 |
0.04 |
|
|
|
26 |
A" |
767 |
732 |
24.58 |
|
|
|
27 |
A" |
546 |
521 |
7.50 |
|
|
|
28 |
A" |
424 |
405 |
17.64 |
|
|
|
29 |
A" |
276 |
263 |
1.43 |
|
|
|
30 |
A" |
62 |
59 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20118.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19209.3 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.395 |
|
|
|
2 |
C |
0.063 |
|
|
|
3 |
C |
0.388 |
|
|
|
4 |
C |
-0.335 |
|
|
|
5 |
C |
-0.099 |
|
|
|
6 |
C |
0.049 |
|
|
|
7 |
O |
-0.451 |
|
|
|
8 |
H |
0.146 |
|
|
|
9 |
H |
0.187 |
|
|
|
10 |
H |
0.130 |
|
|
|
11 |
H |
0.131 |
|
|
|
12 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.227 |
-1.831 |
0.000 |
2.883 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.577 |
2.976 |
0.000 |
y |
2.976 |
-45.512 |
0.000 |
z |
0.000 |
0.000 |
-39.443 |
|
Traceless |
| x | y | z |
x |
4.900 |
2.976 |
0.000 |
y |
2.976 |
-7.002 |
0.000 |
z |
0.000 |
0.000 |
2.102 |
|
Polar |
3z2-r2 | 4.204 |
x2-y2 | 7.934 |
xy | 2.976 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.683 |
0.652 |
0.000 |
y |
0.652 |
11.031 |
0.000 |
z |
0.000 |
0.000 |
4.281 |
<r2> (average value of r
2) Å
2
<r2> |
177.948 |
(<r2>)1/2 |
13.340 |