Vibrational Frequencies calculated at SVWN/TZVP
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 |
3200 |
3164 |
0.01 |
|
|
|
2 |
A |
3191 |
3154 |
0.06 |
|
|
|
3 |
A |
3182 |
3145 |
0.19 |
|
|
|
4 |
A |
3174 |
3137 |
1.52 |
|
|
|
5 |
A |
3073 |
3038 |
4.60 |
|
|
|
6 |
A |
3041 |
3006 |
9.29 |
|
|
|
7 |
A |
2966 |
2932 |
49.30 |
|
|
|
8 |
A |
1529 |
1512 |
0.30 |
|
|
|
9 |
A |
1523 |
1506 |
42.42 |
|
|
|
10 |
A |
1461 |
1444 |
6.41 |
|
|
|
11 |
A |
1425 |
1409 |
1.50 |
|
|
|
12 |
A |
1415 |
1398 |
13.92 |
|
|
|
13 |
A |
1389 |
1373 |
3.99 |
|
|
|
14 |
A |
1387 |
1371 |
4.59 |
|
|
|
15 |
A |
1325 |
1309 |
25.62 |
|
|
|
16 |
A |
1238 |
1224 |
0.00 |
|
|
|
17 |
A |
1097 |
1084 |
6.28 |
|
|
|
18 |
A |
1085 |
1073 |
13.49 |
|
|
|
19 |
A |
1071 |
1059 |
10.36 |
|
|
|
20 |
A |
1063 |
1051 |
15.71 |
|
|
|
21 |
A |
1029 |
1017 |
9.43 |
|
|
|
22 |
A |
971 |
960 |
9.43 |
|
|
|
23 |
A |
869 |
859 |
0.03 |
|
|
|
24 |
A |
843 |
834 |
0.26 |
|
|
|
25 |
A |
776 |
767 |
0.26 |
|
|
|
26 |
A |
692 |
684 |
102.04 |
|
|
|
27 |
A |
680 |
672 |
24.41 |
|
|
|
28 |
A |
655 |
648 |
0.00 |
|
|
|
29 |
A |
618 |
611 |
13.36 |
|
|
|
30 |
A |
617 |
610 |
0.01 |
|
|
|
31 |
A |
354 |
350 |
0.59 |
|
|
|
32 |
A |
198 |
196 |
3.53 |
|
|
|
33 |
A |
85 |
84 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23611.1 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 23339.6 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.375 |
|
|
|
2 |
H |
0.175 |
|
|
|
3 |
H |
0.174 |
|
|
|
4 |
H |
0.194 |
|
|
|
5 |
C |
-0.198 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
C |
-0.198 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
C |
-0.136 |
|
|
|
10 |
H |
0.160 |
|
|
|
11 |
C |
-0.136 |
|
|
|
12 |
H |
0.160 |
|
|
|
13 |
N |
-0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.210 |
-0.000 |
0.001 |
2.210 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.891 |
0.000 |
0.092 |
y |
0.000 |
-33.576 |
0.001 |
z |
0.092 |
0.001 |
-40.473 |
|
Traceless |
| x | y | z |
x |
5.134 |
0.000 |
0.092 |
y |
0.000 |
2.606 |
0.001 |
z |
0.092 |
0.001 |
-7.740 |
|
Polar |
3z2-r2 | -15.480 |
x2-y2 | 1.685 |
xy | 0.000 |
xz | 0.092 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.672 |
-0.001 |
-0.103 |
y |
-0.001 |
10.246 |
-0.000 |
z |
-0.103 |
-0.000 |
6.347 |
<r2> (average value of r
2) Å
2
<r2> |
141.966 |
(<r2>)1/2 |
11.915 |