Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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' |
3906 |
3557 |
138.97 |
|
|
|
2 |
A' |
3451 |
3143 |
0.74 |
|
|
|
3 |
A' |
1702 |
1549 |
22.84 |
|
|
|
4 |
A' |
1614 |
1470 |
11.41 |
|
|
|
5 |
A' |
1536 |
1398 |
29.80 |
|
|
|
6 |
A' |
1413 |
1287 |
1.51 |
|
|
|
7 |
A' |
1248 |
1137 |
19.31 |
|
|
|
8 |
A' |
1193 |
1087 |
32.31 |
|
|
|
9 |
A' |
1173 |
1068 |
25.00 |
|
|
|
10 |
A' |
1107 |
1008 |
1.71 |
|
|
|
11 |
A' |
1084 |
987 |
1.63 |
|
|
|
12 |
A" |
1001 |
911 |
12.95 |
|
|
|
13 |
A" |
811 |
739 |
6.73 |
|
|
|
14 |
A" |
744 |
678 |
4.35 |
|
|
|
15 |
A" |
610 |
555 |
106.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11295.9 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 10286.0 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.142 |
|
|
|
2 |
N |
-0.177 |
|
|
|
3 |
N |
-0.155 |
|
|
|
4 |
N |
-0.250 |
|
|
|
5 |
N |
-0.440 |
|
|
|
6 |
H |
-0.113 |
|
|
|
7 |
H |
-0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.636 |
4.889 |
0.000 |
5.555 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.900 |
2.030 |
0.000 |
y |
2.030 |
-26.766 |
0.000 |
z |
0.000 |
0.000 |
-29.056 |
|
Traceless |
| x | y | z |
x |
-0.989 |
2.030 |
0.000 |
y |
2.030 |
2.212 |
0.000 |
z |
0.000 |
0.000 |
-1.223 |
|
Polar |
3z2-r2 | -2.446 |
x2-y2 | -2.135 |
xy | 2.030 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.060 |
0.046 |
0.000 |
y |
0.046 |
6.108 |
0.000 |
z |
0.000 |
0.000 |
3.685 |
<r2> (average value of r
2) Å
2
<r2> |
68.866 |
(<r2>)1/2 |
8.299 |