Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3692 |
3644 |
57.66 |
|
|
|
2 |
A' |
3151 |
3110 |
5.00 |
|
|
|
3 |
A' |
3145 |
3104 |
18.84 |
|
|
|
4 |
A' |
3121 |
3080 |
8.57 |
|
|
|
5 |
A' |
3097 |
3057 |
19.18 |
|
|
|
6 |
A' |
1604 |
1583 |
72.95 |
|
|
|
7 |
A' |
1580 |
1560 |
85.17 |
|
|
|
8 |
A' |
1473 |
1454 |
90.38 |
|
|
|
9 |
A' |
1455 |
1436 |
60.94 |
|
|
|
10 |
A' |
1345 |
1328 |
34.59 |
|
|
|
11 |
A' |
1303 |
1286 |
23.07 |
|
|
|
12 |
A' |
1289 |
1272 |
66.51 |
|
|
|
13 |
A' |
1176 |
1160 |
138.10 |
|
|
|
14 |
A' |
1148 |
1133 |
25.43 |
|
|
|
15 |
A' |
1085 |
1071 |
23.23 |
|
|
|
16 |
A' |
1041 |
1028 |
3.24 |
|
|
|
17 |
A' |
984 |
971 |
6.55 |
|
|
|
18 |
A' |
843 |
832 |
13.83 |
|
|
|
19 |
A' |
630 |
621 |
2.36 |
|
|
|
20 |
A' |
556 |
549 |
0.71 |
|
|
|
21 |
A' |
413 |
407 |
15.73 |
|
|
|
22 |
A" |
976 |
964 |
0.01 |
|
|
|
23 |
A" |
948 |
935 |
0.53 |
|
|
|
24 |
A" |
854 |
842 |
1.19 |
|
|
|
25 |
A" |
771 |
761 |
49.73 |
|
|
|
26 |
A" |
733 |
723 |
9.09 |
|
|
|
27 |
A" |
549 |
542 |
32.36 |
|
|
|
28 |
A" |
486 |
480 |
72.49 |
|
|
|
29 |
A" |
408 |
403 |
0.47 |
|
|
|
30 |
A" |
203 |
200 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20028.6 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19768.3 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.068 |
|
|
|
2 |
C |
0.767 |
|
|
|
3 |
C |
-0.016 |
|
|
|
4 |
C |
0.286 |
|
|
|
5 |
C |
-0.071 |
|
|
|
6 |
C |
0.078 |
|
|
|
7 |
O |
-0.646 |
|
|
|
8 |
H |
0.105 |
|
|
|
9 |
H |
0.101 |
|
|
|
10 |
H |
0.101 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.531 |
-1.134 |
0.000 |
1.252 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.990 |
-1.916 |
0.000 |
y |
-1.916 |
-36.883 |
0.000 |
z |
0.000 |
0.000 |
-43.099 |
|
Traceless |
| x | y | z |
x |
2.001 |
-1.916 |
0.000 |
y |
-1.916 |
3.662 |
0.000 |
z |
0.000 |
0.000 |
-5.662 |
|
Polar |
3z2-r2 | -11.325 |
x2-y2 | -1.107 |
xy | -1.916 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.725 |
-0.009 |
0.000 |
y |
-0.009 |
13.635 |
0.000 |
z |
0.000 |
0.000 |
6.472 |
<r2> (average value of r
2) Å
2
<r2> |
177.288 |
(<r2>)1/2 |
13.315 |