Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3420 |
3353 |
3.36 |
|
|
|
2 |
A' |
3063 |
3003 |
48.14 |
|
|
|
3 |
A' |
3011 |
2952 |
60.94 |
|
|
|
4 |
A' |
2875 |
2818 |
188.59 |
|
|
|
5 |
A' |
1519 |
1489 |
0.54 |
|
|
|
6 |
A' |
1496 |
1467 |
8.37 |
|
|
|
7 |
A' |
1467 |
1438 |
0.84 |
|
|
|
8 |
A' |
1262 |
1237 |
0.46 |
|
|
|
9 |
A' |
1179 |
1156 |
5.70 |
|
|
|
10 |
A' |
940 |
921 |
0.20 |
|
|
|
11 |
A' |
789 |
774 |
123.64 |
|
|
|
12 |
A' |
386 |
378 |
5.73 |
|
|
|
13 |
A' |
276 |
270 |
2.68 |
|
|
|
14 |
A" |
3063 |
3003 |
32.45 |
|
|
|
15 |
A" |
3010 |
2951 |
34.42 |
|
|
|
16 |
A" |
2865 |
2809 |
57.03 |
|
|
|
17 |
A" |
1516 |
1486 |
9.78 |
|
|
|
18 |
A" |
1483 |
1454 |
5.77 |
|
|
|
19 |
A" |
1471 |
1442 |
6.88 |
|
|
|
20 |
A" |
1435 |
1407 |
4.77 |
|
|
|
21 |
A" |
1150 |
1127 |
34.32 |
|
|
|
22 |
A" |
1090 |
1068 |
0.03 |
|
|
|
23 |
A" |
1027 |
1007 |
11.14 |
|
|
|
24 |
A" |
244 |
240 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20016.7 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19624.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.514 |
|
|
|
2 |
H |
0.295 |
|
|
|
3 |
C |
-0.317 |
|
|
|
4 |
C |
-0.317 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.119 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.951 |
-0.360 |
0.000 |
1.017 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.504 |
-2.136 |
0.000 |
y |
-2.136 |
-21.120 |
0.000 |
z |
0.000 |
0.000 |
-19.516 |
|
Traceless |
| x | y | z |
x |
-0.186 |
-2.136 |
0.000 |
y |
-2.136 |
-1.110 |
0.000 |
z |
0.000 |
0.000 |
1.296 |
|
Polar |
3z2-r2 | 2.592 |
x2-y2 | 0.617 |
xy | -2.136 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.132 |
-0.123 |
0.000 |
y |
-0.123 |
4.375 |
0.000 |
z |
0.000 |
0.000 |
5.218 |
<r2> (average value of r
2) Å
2
<r2> |
57.360 |
(<r2>)1/2 |
7.574 |