Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3564 |
3414 |
0.21 |
|
|
|
2 |
A' |
3129 |
2997 |
31.34 |
|
|
|
3 |
A' |
3073 |
2943 |
52.02 |
|
|
|
4 |
A' |
2955 |
2830 |
128.36 |
|
|
|
5 |
A' |
1514 |
1450 |
1.29 |
|
|
|
6 |
A' |
1490 |
1427 |
10.12 |
|
|
|
7 |
A' |
1463 |
1401 |
0.93 |
|
|
|
8 |
A' |
1269 |
1215 |
0.06 |
|
|
|
9 |
A' |
1187 |
1137 |
7.90 |
|
|
|
10 |
A' |
968 |
927 |
3.67 |
|
|
|
11 |
A' |
778 |
745 |
108.89 |
|
|
|
12 |
A' |
371 |
356 |
5.66 |
|
|
|
13 |
A' |
258 |
247 |
2.04 |
|
|
|
14 |
A" |
3129 |
2996 |
23.56 |
|
|
|
15 |
A" |
3075 |
2945 |
21.55 |
|
|
|
16 |
A" |
2952 |
2827 |
47.44 |
|
|
|
17 |
A" |
1514 |
1450 |
11.28 |
|
|
|
18 |
A" |
1480 |
1418 |
3.00 |
|
|
|
19 |
A" |
1469 |
1407 |
6.74 |
|
|
|
20 |
A" |
1433 |
1373 |
2.83 |
|
|
|
21 |
A" |
1201 |
1150 |
30.75 |
|
|
|
22 |
A" |
1101 |
1055 |
0.62 |
|
|
|
23 |
A" |
1032 |
988 |
7.74 |
|
|
|
24 |
A" |
239 |
229 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20321.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 19462.2 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.312 |
|
|
|
2 |
H |
0.231 |
|
|
|
3 |
C |
-0.313 |
|
|
|
4 |
C |
-0.313 |
|
|
|
5 |
H |
0.098 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.865 |
-0.275 |
0.000 |
0.907 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.367 |
-1.969 |
0.000 |
y |
-1.969 |
-20.811 |
0.000 |
z |
0.000 |
0.000 |
-19.521 |
|
Traceless |
| x | y | z |
x |
-0.201 |
-1.969 |
0.000 |
y |
-1.969 |
-0.866 |
0.000 |
z |
0.000 |
0.000 |
1.067 |
|
Polar |
3z2-r2 | 2.135 |
x2-y2 | 0.443 |
xy | -1.969 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.219 |
-0.119 |
0.000 |
y |
-0.119 |
4.435 |
0.000 |
z |
0.000 |
0.000 |
5.307 |
<r2> (average value of r
2) Å
2
<r2> |
56.552 |
(<r2>)1/2 |
7.520 |