Vibrational Frequencies calculated at B97D3/3-21G
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' |
3269 |
3214 |
0.11 |
104.73 |
0.10 |
0.19 |
2 |
A' |
3238 |
3183 |
0.23 |
67.11 |
0.61 |
0.76 |
3 |
A' |
3213 |
3159 |
1.72 |
80.46 |
0.39 |
0.56 |
4 |
A' |
1513 |
1487 |
8.56 |
5.77 |
0.13 |
0.23 |
5 |
A' |
1367 |
1344 |
25.99 |
13.63 |
0.59 |
0.74 |
6 |
A' |
1331 |
1308 |
1.20 |
10.56 |
0.28 |
0.44 |
7 |
A' |
1179 |
1159 |
4.45 |
9.83 |
0.24 |
0.39 |
8 |
A' |
1121 |
1102 |
15.48 |
8.31 |
0.65 |
0.79 |
9 |
A' |
1058 |
1040 |
1.59 |
8.24 |
0.16 |
0.27 |
10 |
A' |
991 |
974 |
13.72 |
2.86 |
0.45 |
0.62 |
11 |
A' |
921 |
905 |
2.91 |
5.20 |
0.61 |
0.76 |
12 |
A' |
873 |
858 |
1.30 |
1.41 |
0.48 |
0.65 |
13 |
A' |
734 |
722 |
10.77 |
6.89 |
0.15 |
0.26 |
14 |
A" |
899 |
884 |
2.70 |
1.84 |
0.75 |
0.86 |
15 |
A" |
857 |
843 |
5.26 |
1.27 |
0.75 |
0.86 |
16 |
A" |
771 |
758 |
75.38 |
1.43 |
0.75 |
0.86 |
17 |
A" |
617 |
606 |
12.10 |
0.15 |
0.75 |
0.86 |
18 |
A" |
566 |
556 |
6.26 |
1.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12258.7 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 12050.3 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.342 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
C |
0.136 |
|
|
|
4 |
N |
-0.225 |
|
|
|
5 |
O |
-0.331 |
|
|
|
6 |
H |
0.210 |
|
|
|
7 |
H |
0.247 |
|
|
|
8 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.799 |
1.442 |
0.000 |
3.148 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.532 |
-2.478 |
0.000 |
y |
-2.478 |
-24.389 |
0.000 |
z |
0.000 |
0.000 |
-30.204 |
|
Traceless |
| x | y | z |
x |
-1.235 |
-2.478 |
0.000 |
y |
-2.478 |
4.979 |
0.000 |
z |
0.000 |
0.000 |
-3.744 |
|
Polar |
3z2-r2 | -7.488 |
x2-y2 | -4.143 |
xy | -2.478 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.723 |
-0.277 |
0.000 |
y |
-0.277 |
6.563 |
0.000 |
z |
0.000 |
0.000 |
1.793 |
<r2> (average value of r
2) Å
2
<r2> |
80.093 |
(<r2>)1/2 |
8.949 |