Vibrational Frequencies calculated at wB97X-D/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3298 |
3141 |
1.21 |
|
|
|
2 |
A1 |
3256 |
3101 |
1.10 |
|
|
|
3 |
A1 |
1595 |
1519 |
2.31 |
|
|
|
4 |
A1 |
1475 |
1405 |
28.27 |
|
|
|
5 |
A1 |
1220 |
1162 |
3.99 |
|
|
|
6 |
A1 |
1103 |
1050 |
41.76 |
|
|
|
7 |
A1 |
1055 |
1005 |
0.00 |
|
|
|
8 |
A1 |
883 |
841 |
8.58 |
|
|
|
9 |
A2 |
933 |
889 |
0.00 |
|
|
|
10 |
A2 |
826 |
786 |
0.00 |
|
|
|
11 |
A2 |
491 |
468 |
0.00 |
|
|
|
12 |
B1 |
844 |
803 |
2.82 |
|
|
|
13 |
B1 |
725 |
691 |
76.61 |
|
|
|
14 |
B1 |
541 |
515 |
24.46 |
|
|
|
15 |
B2 |
3278 |
3121 |
6.54 |
|
|
|
16 |
B2 |
3252 |
3097 |
16.30 |
|
|
|
17 |
B2 |
1375 |
1309 |
55.27 |
|
|
|
18 |
B2 |
1304 |
1242 |
0.00 |
|
|
|
19 |
B2 |
1104 |
1052 |
6.18 |
|
|
|
20 |
B2 |
952 |
907 |
0.00 |
|
|
|
21 |
B2 |
694 |
661 |
5.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15101.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 14381.5 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.225 |
|
|
|
2 |
C |
-0.131 |
|
|
|
3 |
C |
-0.131 |
|
|
|
4 |
C |
-0.093 |
|
|
|
5 |
C |
-0.093 |
|
|
|
6 |
H |
0.166 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.170 |
|
|
|
9 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.240 |
2.240 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.584 |
0.000 |
0.000 |
y |
0.000 |
-22.911 |
0.000 |
z |
0.000 |
0.000 |
-32.252 |
|
Traceless |
| x | y | z |
x |
-4.003 |
0.000 |
0.000 |
y |
0.000 |
9.007 |
0.000 |
z |
0.000 |
0.000 |
-5.004 |
|
Polar |
3z2-r2 | -10.009 |
x2-y2 | -8.674 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.559 |
0.000 |
0.000 |
y |
0.000 |
8.837 |
0.000 |
z |
0.000 |
0.000 |
7.785 |
<r2> (average value of r
2) Å
2
<r2> |
82.016 |
(<r2>)1/2 |
9.056 |