Vibrational Frequencies calculated at B1B95/daug-cc-pVTZ
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' |
3308 |
3308 |
0.12 |
120.84 |
0.10 |
0.18 |
2 |
A' |
3281 |
3281 |
0.08 |
53.71 |
0.61 |
0.76 |
3 |
A' |
3262 |
3262 |
0.96 |
90.15 |
0.36 |
0.53 |
4 |
A' |
1626 |
1626 |
11.26 |
2.75 |
0.03 |
0.05 |
5 |
A' |
1491 |
1491 |
32.02 |
41.20 |
0.17 |
0.30 |
6 |
A' |
1421 |
1421 |
7.15 |
3.45 |
0.09 |
0.17 |
7 |
A' |
1264 |
1264 |
7.67 |
17.23 |
0.09 |
0.17 |
8 |
A' |
1174 |
1174 |
18.61 |
1.39 |
0.46 |
0.63 |
9 |
A' |
1143 |
1143 |
8.73 |
14.75 |
0.09 |
0.16 |
10 |
A' |
1051 |
1051 |
4.99 |
2.62 |
0.58 |
0.73 |
11 |
A' |
945 |
945 |
30.78 |
4.29 |
0.14 |
0.25 |
12 |
A' |
927 |
927 |
6.63 |
3.36 |
0.39 |
0.57 |
13 |
A' |
922 |
922 |
3.48 |
0.86 |
0.74 |
0.85 |
14 |
A" |
931 |
931 |
5.60 |
0.34 |
0.75 |
0.86 |
15 |
A" |
898 |
898 |
0.13 |
0.51 |
0.75 |
0.86 |
16 |
A" |
796 |
796 |
61.56 |
0.09 |
0.75 |
0.86 |
17 |
A" |
658 |
658 |
1.45 |
0.20 |
0.75 |
0.86 |
18 |
A" |
616 |
616 |
13.06 |
0.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12856.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12856.6 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 B1B95/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.491 |
|
|
|
2 |
C |
-0.412 |
|
|
|
3 |
C |
-1.165 |
|
|
|
4 |
N |
-0.812 |
|
|
|
5 |
O |
-0.662 |
|
|
|
6 |
H |
0.865 |
|
|
|
7 |
H |
1.345 |
|
|
|
8 |
H |
1.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.531 |
1.509 |
0.000 |
2.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.453 |
-2.643 |
0.000 |
y |
-2.643 |
-25.156 |
0.000 |
z |
0.000 |
0.000 |
-29.981 |
|
Traceless |
| x | y | z |
x |
-0.885 |
-2.643 |
0.000 |
y |
-2.643 |
4.061 |
0.000 |
z |
0.000 |
0.000 |
-3.176 |
|
Polar |
3z2-r2 | -6.353 |
x2-y2 | -3.297 |
xy | -2.643 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.991 |
-0.081 |
0.000 |
y |
-0.081 |
7.641 |
0.000 |
z |
0.000 |
0.000 |
4.421 |
<r2> (average value of r
2) Å
2
<r2> |
75.861 |
(<r2>)1/2 |
8.710 |