Vibrational Frequencies calculated at HF/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 |
A1 |
3274 |
2979 |
2.56 |
|
|
|
2 |
A1 |
3166 |
2882 |
25.04 |
|
|
|
3 |
A1 |
1917 |
1745 |
7.48 |
|
|
|
4 |
A1 |
1604 |
1460 |
0.03 |
|
|
|
5 |
A1 |
1547 |
1408 |
8.34 |
|
|
|
6 |
A1 |
1209 |
1101 |
2.40 |
|
|
|
7 |
A1 |
974 |
886 |
4.83 |
|
|
|
8 |
A1 |
390 |
355 |
0.62 |
|
|
|
9 |
A2 |
3221 |
2932 |
0.00 |
|
|
|
10 |
A2 |
1614 |
1469 |
0.00 |
|
|
|
11 |
A2 |
1210 |
1102 |
0.00 |
|
|
|
12 |
A2 |
519 |
472 |
0.00 |
|
|
|
13 |
A2 |
27i |
24i |
0.00 |
|
|
|
14 |
B1 |
3226 |
2936 |
53.81 |
|
|
|
15 |
B1 |
1636 |
1489 |
20.08 |
|
|
|
16 |
B1 |
1062 |
966 |
6.58 |
|
|
|
17 |
B1 |
208 |
189 |
0.82 |
|
|
|
18 |
B2 |
3271 |
2977 |
54.63 |
|
|
|
19 |
B2 |
3159 |
2875 |
6.88 |
|
|
|
20 |
B2 |
1590 |
1447 |
8.77 |
|
|
|
21 |
B2 |
1527 |
1389 |
10.32 |
|
|
|
22 |
B2 |
1293 |
1176 |
34.26 |
|
|
|
23 |
B2 |
1088 |
990 |
2.29 |
|
|
|
24 |
B2 |
682 |
621 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19679.9 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 17910.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.115 |
|
|
|
2 |
N |
-0.115 |
|
|
|
3 |
C |
-0.199 |
|
|
|
4 |
C |
-0.199 |
|
|
|
5 |
H |
0.128 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.093 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.093 |
|
|
|
10 |
H |
0.093 |
|
|
|
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 |
3.242 |
3.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.565 |
0.000 |
0.000 |
y |
0.000 |
-23.422 |
0.000 |
z |
0.000 |
0.000 |
-29.104 |
|
Traceless |
| x | y | z |
x |
1.697 |
0.000 |
0.000 |
y |
0.000 |
3.413 |
0.000 |
z |
0.000 |
0.000 |
-5.110 |
|
Polar |
3z2-r2 | -10.220 |
x2-y2 | -1.143 |
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 |
4.376 |
0.000 |
0.000 |
y |
0.000 |
7.307 |
0.000 |
z |
0.000 |
0.000 |
5.062 |
<r2> (average value of r
2) Å
2
<r2> |
78.766 |
(<r2>)1/2 |
8.875 |