Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3351 |
3037 |
4.61 |
|
|
|
2 |
A' |
3308 |
2998 |
10.02 |
|
|
|
3 |
A' |
3287 |
2980 |
20.87 |
|
|
|
4 |
A' |
3168 |
2871 |
18.95 |
|
|
|
5 |
A' |
1970 |
1785 |
372.13 |
|
|
|
6 |
A' |
1898 |
1720 |
85.00 |
|
|
|
7 |
A' |
1824 |
1653 |
9.25 |
|
|
|
8 |
A' |
1574 |
1427 |
5.53 |
|
|
|
9 |
A' |
1540 |
1396 |
9.29 |
|
|
|
10 |
A' |
1515 |
1374 |
15.53 |
|
|
|
11 |
A' |
1465 |
1328 |
1.92 |
|
|
|
12 |
A' |
1388 |
1258 |
22.36 |
|
|
|
13 |
A' |
1255 |
1138 |
4.52 |
|
|
|
14 |
A' |
1099 |
996 |
8.81 |
|
|
|
15 |
A' |
1048 |
949 |
26.89 |
|
|
|
16 |
A' |
946 |
858 |
4.17 |
|
|
|
17 |
A' |
810 |
734 |
6.40 |
|
|
|
18 |
A' |
613 |
555 |
4.52 |
|
|
|
19 |
A' |
555 |
503 |
8.61 |
|
|
|
20 |
A' |
483 |
438 |
26.03 |
|
|
|
21 |
A" |
3184 |
2886 |
9.42 |
|
|
|
22 |
A" |
1368 |
1240 |
0.22 |
|
|
|
23 |
A" |
1156 |
1048 |
3.87 |
|
|
|
24 |
A" |
1095 |
992 |
28.32 |
|
|
|
25 |
A" |
1043 |
945 |
0.04 |
|
|
|
26 |
A" |
888 |
805 |
31.04 |
|
|
|
27 |
A" |
657 |
596 |
7.35 |
|
|
|
28 |
A" |
420 |
381 |
15.77 |
|
|
|
29 |
A" |
352 |
319 |
9.57 |
|
|
|
30 |
A" |
127 |
115 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21692.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19662.1 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.305 |
|
|
|
2 |
C |
-0.000 |
|
|
|
3 |
C |
0.424 |
|
|
|
4 |
C |
-0.242 |
|
|
|
5 |
C |
-0.027 |
|
|
|
6 |
C |
0.143 |
|
|
|
7 |
O |
-0.422 |
|
|
|
8 |
H |
0.097 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.093 |
|
|
|
11 |
H |
0.066 |
|
|
|
12 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.945 |
-3.221 |
0.000 |
3.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.416 |
-3.861 |
0.000 |
y |
-3.861 |
-46.074 |
0.000 |
z |
0.000 |
0.000 |
-40.688 |
|
Traceless |
| x | y | z |
x |
3.965 |
-3.861 |
0.000 |
y |
-3.861 |
-6.021 |
0.000 |
z |
0.000 |
0.000 |
2.057 |
|
Polar |
3z2-r2 | 4.113 |
x2-y2 | 6.657 |
xy | -3.861 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.370 |
-0.588 |
0.000 |
y |
-0.588 |
13.012 |
0.000 |
z |
0.000 |
0.000 |
5.748 |
<r2> (average value of r
2) Å
2
<r2> |
177.289 |
(<r2>)1/2 |
13.315 |