Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3711 |
3554 |
13.88 |
|
|
|
2 |
A |
3603 |
3451 |
11.62 |
|
|
|
3 |
A |
3287 |
3148 |
10.33 |
|
|
|
4 |
A |
3193 |
3057 |
4.23 |
|
|
|
5 |
A |
3183 |
3049 |
13.46 |
|
|
|
6 |
A |
1752 |
1678 |
139.59 |
|
|
|
7 |
A |
1651 |
1581 |
25.36 |
|
|
|
8 |
A |
1451 |
1390 |
1.46 |
|
|
|
9 |
A |
1342 |
1285 |
9.06 |
|
|
|
10 |
A |
1298 |
1243 |
30.84 |
|
|
|
11 |
A |
1087 |
1041 |
12.03 |
|
|
|
12 |
A |
1021 |
978 |
16.98 |
|
|
|
13 |
A |
961 |
920 |
1.43 |
|
|
|
14 |
A |
826 |
791 |
56.41 |
|
|
|
15 |
A |
726 |
695 |
24.16 |
|
|
|
16 |
A |
604 |
578 |
245.87 |
|
|
|
17 |
A |
465 |
446 |
3.79 |
|
|
|
18 |
A |
358 |
343 |
49.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15259.3 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 14613.9 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.393 |
|
|
|
2 |
C |
0.085 |
|
|
|
3 |
N |
-0.538 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.112 |
|
|
|
7 |
H |
0.258 |
|
|
|
8 |
H |
0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.240 |
-0.041 |
0.959 |
1.568 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.968 |
0.234 |
-1.969 |
y |
0.234 |
-16.082 |
-0.120 |
z |
-1.969 |
-0.120 |
-21.530 |
|
Traceless |
| x | y | z |
x |
1.838 |
0.234 |
-1.969 |
y |
0.234 |
3.167 |
-0.120 |
z |
-1.969 |
-0.120 |
-5.006 |
|
Polar |
3z2-r2 | -10.011 |
x2-y2 | -0.886 |
xy | 0.234 |
xz | -1.969 |
yz | -0.120 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.397 |
-0.414 |
-0.055 |
y |
-0.414 |
4.367 |
-0.004 |
z |
-0.055 |
-0.004 |
2.364 |
<r2> (average value of r
2) Å
2
<r2> |
49.216 |
(<r2>)1/2 |
7.015 |