Vibrational Frequencies calculated at M06-2X/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' |
3821 |
3821 |
73.04 |
|
|
|
2 |
A' |
3560 |
3560 |
13.29 |
|
|
|
3 |
A' |
3176 |
3176 |
6.73 |
|
|
|
4 |
A' |
3072 |
3072 |
2.61 |
|
|
|
5 |
A' |
1780 |
1780 |
273.88 |
|
|
|
6 |
A' |
1488 |
1488 |
21.86 |
|
|
|
7 |
A' |
1450 |
1450 |
81.04 |
|
|
|
8 |
A' |
1387 |
1387 |
2.47 |
|
|
|
9 |
A' |
1263 |
1263 |
101.50 |
|
|
|
10 |
A' |
1105 |
1105 |
171.43 |
|
|
|
11 |
A' |
1025 |
1025 |
37.00 |
|
|
|
12 |
A' |
892 |
892 |
1.02 |
|
|
|
13 |
A' |
561 |
561 |
39.19 |
|
|
|
14 |
A' |
433 |
433 |
1.82 |
|
|
|
15 |
A" |
3138 |
3138 |
2.30 |
|
|
|
16 |
A" |
1476 |
1476 |
8.30 |
|
|
|
17 |
A" |
1075 |
1075 |
7.59 |
|
|
|
18 |
A" |
852 |
852 |
28.14 |
|
|
|
19 |
A" |
625 |
625 |
102.28 |
|
|
|
20 |
A" |
526 |
526 |
39.01 |
|
|
|
21 |
A" |
129 |
129 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16417.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16417.3 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 M06-2X/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.932 |
|
|
|
2 |
C |
-0.812 |
|
|
|
3 |
N |
-1.241 |
|
|
|
4 |
O |
-0.960 |
|
|
|
5 |
H |
0.240 |
|
|
|
6 |
H |
0.443 |
|
|
|
7 |
H |
0.443 |
|
|
|
8 |
H |
0.375 |
|
|
|
9 |
H |
0.579 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.134 |
-1.151 |
0.000 |
1.616 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.606 |
-1.486 |
0.000 |
y |
-1.486 |
-27.505 |
0.000 |
z |
0.000 |
0.000 |
-25.326 |
|
Traceless |
| x | y | z |
x |
5.809 |
-1.486 |
0.000 |
y |
-1.486 |
-4.539 |
0.000 |
z |
0.000 |
0.000 |
-1.270 |
|
Polar |
3z2-r2 | -2.540 |
x2-y2 | 6.898 |
xy | -1.486 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.058 |
0.114 |
0.000 |
y |
0.114 |
6.761 |
0.000 |
z |
0.000 |
0.000 |
4.388 |
<r2> (average value of r
2) Å
2
<r2> |
74.566 |
(<r2>)1/2 |
8.635 |