Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3121 |
3081 |
6.56 |
|
|
|
2 |
A' |
3097 |
3057 |
9.11 |
|
|
|
3 |
A' |
3068 |
3028 |
2.55 |
|
|
|
4 |
A' |
2967 |
2929 |
11.54 |
|
|
|
5 |
A' |
2243 |
2214 |
16.11 |
|
|
|
6 |
A' |
1635 |
1614 |
14.93 |
|
|
|
7 |
A' |
1452 |
1433 |
18.06 |
|
|
|
8 |
A' |
1395 |
1377 |
6.31 |
|
|
|
9 |
A' |
1369 |
1351 |
3.21 |
|
|
|
10 |
A' |
1235 |
1219 |
0.73 |
|
|
|
11 |
A' |
1100 |
1086 |
0.25 |
|
|
|
12 |
A' |
950 |
938 |
14.87 |
|
|
|
13 |
A' |
887 |
876 |
3.19 |
|
|
|
14 |
A' |
658 |
650 |
1.56 |
|
|
|
15 |
A' |
390 |
384 |
0.11 |
|
|
|
16 |
A' |
156 |
154 |
4.87 |
|
|
|
17 |
A" |
3013 |
2974 |
10.44 |
|
|
|
18 |
A" |
1449 |
1430 |
7.13 |
|
|
|
19 |
A" |
1037 |
1024 |
0.84 |
|
|
|
20 |
A" |
958 |
945 |
0.58 |
|
|
|
21 |
A" |
728 |
718 |
34.47 |
|
|
|
22 |
A" |
515 |
508 |
3.06 |
|
|
|
23 |
A" |
278 |
274 |
2.72 |
|
|
|
24 |
A" |
133 |
131 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16915.4 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16695.5 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.704 |
|
|
|
2 |
N |
-0.983 |
|
|
|
3 |
C |
0.094 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
C |
-0.182 |
|
|
|
6 |
H |
0.109 |
|
|
|
7 |
C |
-0.244 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
H |
0.128 |
|
|
|
10 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.127 |
1.126 |
0.000 |
4.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.739 |
-2.630 |
0.000 |
y |
-2.630 |
-27.517 |
0.000 |
z |
0.000 |
0.000 |
-31.079 |
|
Traceless |
| x | y | z |
x |
-6.442 |
-2.630 |
0.000 |
y |
-2.630 |
5.892 |
0.000 |
z |
0.000 |
0.000 |
0.549 |
|
Polar |
3z2-r2 | 1.099 |
x2-y2 | -8.223 |
xy | -2.630 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.709 |
-0.104 |
0.000 |
y |
-0.104 |
7.873 |
0.000 |
z |
0.000 |
0.000 |
5.775 |
<r2> (average value of r
2) Å
2
<r2> |
126.423 |
(<r2>)1/2 |
11.244 |