Vibrational Frequencies calculated at B1B95/cc-pVTZ
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 |
3703 |
3544 |
15.99 |
|
|
|
2 |
A |
3596 |
3442 |
13.40 |
|
|
|
3 |
A |
3271 |
3131 |
11.34 |
|
|
|
4 |
A |
3181 |
3045 |
7.18 |
|
|
|
5 |
A |
3170 |
3034 |
9.99 |
|
|
|
6 |
A |
1735 |
1660 |
166.95 |
|
|
|
7 |
A |
1650 |
1579 |
24.57 |
|
|
|
8 |
A |
1452 |
1390 |
1.61 |
|
|
|
9 |
A |
1338 |
1281 |
10.09 |
|
|
|
10 |
A |
1297 |
1241 |
40.09 |
|
|
|
11 |
A |
1084 |
1038 |
15.30 |
|
|
|
12 |
A |
1012 |
969 |
22.29 |
|
|
|
13 |
A |
963 |
922 |
2.35 |
|
|
|
14 |
A |
828 |
792 |
68.89 |
|
|
|
15 |
A |
715 |
685 |
12.26 |
|
|
|
16 |
A |
580 |
555 |
256.93 |
|
|
|
17 |
A |
465 |
445 |
3.38 |
|
|
|
18 |
A |
359 |
343 |
50.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15199.4 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 14547.4 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.402 |
|
|
|
2 |
C |
-0.012 |
|
|
|
3 |
N |
-0.275 |
|
|
|
4 |
H |
0.113 |
|
|
|
5 |
H |
0.130 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.344 |
-0.024 |
0.896 |
1.616 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.254 |
0.200 |
-1.885 |
y |
0.200 |
-16.335 |
-0.131 |
z |
-1.885 |
-0.131 |
-22.234 |
|
Traceless |
| x | y | z |
x |
2.030 |
0.200 |
-1.885 |
y |
0.200 |
3.410 |
-0.131 |
z |
-1.885 |
-0.131 |
-5.440 |
|
Polar |
3z2-r2 | -10.880 |
x2-y2 | -0.920 |
xy | 0.200 |
xz | -1.885 |
yz | -0.131 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.909 |
-0.464 |
-0.026 |
y |
-0.464 |
4.688 |
-0.001 |
z |
-0.026 |
-0.001 |
3.118 |
<r2> (average value of r
2) Å
2
<r2> |
49.363 |
(<r2>)1/2 |
7.026 |