Vibrational Frequencies calculated at SVWN/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' |
3142 |
3117 |
6.26 |
|
|
|
2 |
A' |
3132 |
3107 |
6.38 |
|
|
|
3 |
A' |
3124 |
3099 |
0.88 |
|
|
|
4 |
A' |
3121 |
3096 |
0.87 |
|
|
|
5 |
A' |
3112 |
3088 |
1.77 |
|
|
|
6 |
A' |
1654 |
1641 |
10.73 |
|
|
|
7 |
A' |
1642 |
1629 |
2.64 |
|
|
|
8 |
A' |
1585 |
1572 |
174.46 |
|
|
|
9 |
A' |
1456 |
1445 |
3.73 |
|
|
|
10 |
A' |
1448 |
1437 |
20.41 |
|
|
|
11 |
A' |
1442 |
1431 |
22.11 |
|
|
|
12 |
A' |
1255 |
1246 |
5.57 |
|
|
|
13 |
A' |
1173 |
1163 |
94.49 |
|
|
|
14 |
A' |
1125 |
1116 |
0.78 |
|
|
|
15 |
A' |
1095 |
1087 |
44.66 |
|
|
|
16 |
A' |
1041 |
1033 |
13.92 |
|
|
|
17 |
A' |
1011 |
1003 |
15.32 |
|
|
|
18 |
A' |
992 |
984 |
0.83 |
|
|
|
19 |
A' |
834 |
827 |
22.38 |
|
|
|
20 |
A' |
670 |
664 |
6.46 |
|
|
|
21 |
A' |
598 |
594 |
0.06 |
|
|
|
22 |
A' |
441 |
437 |
0.24 |
|
|
|
23 |
A' |
252 |
250 |
2.76 |
|
|
|
24 |
A" |
993 |
985 |
0.31 |
|
|
|
25 |
A" |
975 |
967 |
0.02 |
|
|
|
26 |
A" |
940 |
933 |
2.80 |
|
|
|
27 |
A" |
844 |
838 |
0.00 |
|
|
|
28 |
A" |
764 |
758 |
34.22 |
|
|
|
29 |
A" |
683 |
677 |
27.19 |
|
|
|
30 |
A" |
463 |
460 |
1.91 |
|
|
|
31 |
A" |
406 |
403 |
0.01 |
|
|
|
32 |
A" |
242 |
240 |
0.14 |
|
|
|
33 |
A" |
123 |
122 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20888.6 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 20723.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
C |
0.052 |
|
|
|
3 |
C |
-0.001 |
|
|
|
4 |
C |
-0.005 |
|
|
|
5 |
C |
-0.000 |
|
|
|
6 |
C |
0.040 |
|
|
|
7 |
N |
-0.016 |
|
|
|
8 |
O |
-0.148 |
|
|
|
9 |
H |
0.022 |
|
|
|
10 |
H |
0.034 |
|
|
|
11 |
H |
0.034 |
|
|
|
12 |
H |
0.033 |
|
|
|
13 |
H |
0.022 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.186 |
-3.423 |
0.000 |
3.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.766 |
2.150 |
0.000 |
y |
2.150 |
-47.447 |
0.000 |
z |
0.000 |
0.000 |
-47.126 |
|
Traceless |
| x | y | z |
x |
5.521 |
2.150 |
0.000 |
y |
2.150 |
-3.001 |
0.000 |
z |
0.000 |
0.000 |
-2.519 |
|
Polar |
3z2-r2 | -5.039 |
x2-y2 | 5.682 |
xy | 2.150 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.947 |
-1.680 |
0.000 |
y |
-1.680 |
15.346 |
0.000 |
z |
0.000 |
0.000 |
4.195 |
<r2> (average value of r
2) Å
2
<r2> |
247.334 |
(<r2>)1/2 |
15.727 |