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' |
3182 |
3038 |
18.97 |
|
|
|
2 |
A' |
3175 |
3032 |
32.25 |
|
|
|
3 |
A' |
3092 |
2952 |
16.41 |
|
|
|
4 |
A' |
3082 |
2942 |
4.03 |
|
|
|
5 |
A' |
2398 |
2289 |
9.35 |
|
|
|
6 |
A' |
1538 |
1469 |
10.00 |
|
|
|
7 |
A' |
1529 |
1460 |
9.24 |
|
|
|
8 |
A' |
1446 |
1381 |
3.07 |
|
|
|
9 |
A' |
1368 |
1306 |
6.34 |
|
|
|
10 |
A' |
1208 |
1154 |
2.98 |
|
|
|
11 |
A' |
1139 |
1087 |
5.42 |
|
|
|
12 |
A' |
951 |
908 |
1.14 |
|
|
|
13 |
A' |
787 |
751 |
0.67 |
|
|
|
14 |
A' |
556 |
531 |
1.40 |
|
|
|
15 |
A' |
346 |
331 |
0.21 |
|
|
|
16 |
A' |
285 |
272 |
0.94 |
|
|
|
17 |
A' |
222 |
212 |
2.10 |
|
|
|
18 |
A" |
3182 |
3038 |
11.87 |
|
|
|
19 |
A" |
3173 |
3029 |
0.60 |
|
|
|
20 |
A" |
3090 |
2950 |
15.74 |
|
|
|
21 |
A" |
1518 |
1449 |
3.80 |
|
|
|
22 |
A" |
1516 |
1447 |
0.35 |
|
|
|
23 |
A" |
1425 |
1361 |
4.06 |
|
|
|
24 |
A" |
1338 |
1277 |
0.44 |
|
|
|
25 |
A" |
1152 |
1100 |
1.84 |
|
|
|
26 |
A" |
986 |
942 |
0.39 |
|
|
|
27 |
A" |
946 |
903 |
2.50 |
|
|
|
28 |
A" |
576 |
550 |
0.02 |
|
|
|
29 |
A" |
230 |
220 |
0.01 |
|
|
|
30 |
A" |
187 |
179 |
4.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22810.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21779.2 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 |
-0.463 |
|
|
|
2 |
C |
0.344 |
|
|
|
3 |
C |
-0.222 |
|
|
|
4 |
C |
-0.485 |
|
|
|
5 |
C |
-0.485 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.189 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.176 |
|
|
|
11 |
H |
0.189 |
|
|
|
12 |
H |
0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.123 |
3.794 |
0.000 |
3.957 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.066 |
1.718 |
0.000 |
y |
1.718 |
-38.576 |
0.000 |
z |
0.000 |
0.000 |
-29.536 |
|
Traceless |
| x | y | z |
x |
3.990 |
1.718 |
0.000 |
y |
1.718 |
-8.775 |
0.000 |
z |
0.000 |
0.000 |
4.785 |
|
Polar |
3z2-r2 | 9.570 |
x2-y2 | 8.510 |
xy | 1.718 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.499 |
-0.649 |
0.000 |
y |
-0.649 |
8.026 |
0.000 |
z |
0.000 |
0.000 |
6.040 |
<r2> (average value of r
2) Å
2
<r2> |
128.134 |
(<r2>)1/2 |
11.320 |