Vibrational Frequencies calculated at B3PW91/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 |
3717 |
3574 |
35.88 |
|
|
|
2 |
A |
3670 |
3529 |
42.96 |
|
|
|
3 |
A |
3598 |
3460 |
20.46 |
|
|
|
4 |
A |
3130 |
3009 |
13.25 |
|
|
|
5 |
A |
3053 |
2936 |
34.24 |
|
|
|
6 |
A |
3006 |
2890 |
49.99 |
|
|
|
7 |
A |
1796 |
1727 |
488.57 |
|
|
|
8 |
A |
1621 |
1559 |
141.34 |
|
|
|
9 |
A |
1519 |
1461 |
49.80 |
|
|
|
10 |
A |
1488 |
1431 |
56.11 |
|
|
|
11 |
A |
1482 |
1425 |
27.80 |
|
|
|
12 |
A |
1449 |
1393 |
16.73 |
|
|
|
13 |
A |
1407 |
1353 |
122.55 |
|
|
|
14 |
A |
1209 |
1163 |
4.43 |
|
|
|
15 |
A |
1151 |
1107 |
5.66 |
|
|
|
16 |
A |
1139 |
1095 |
25.20 |
|
|
|
17 |
A |
1077 |
1035 |
28.74 |
|
|
|
18 |
A |
895 |
860 |
5.23 |
|
|
|
19 |
A |
778 |
748 |
35.09 |
|
|
|
20 |
A |
587 |
564 |
17.83 |
|
|
|
21 |
A |
550 |
529 |
63.61 |
|
|
|
22 |
A |
514 |
494 |
78.07 |
|
|
|
23 |
A |
462 |
444 |
21.59 |
|
|
|
24 |
A |
373 |
359 |
135.34 |
|
|
|
25 |
A |
273 |
263 |
4.09 |
|
|
|
26 |
A |
140 |
135 |
2.47 |
|
|
|
27 |
A |
84 |
81 |
4.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20083.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 19312.2 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.171 |
0.000 |
|
|
2 |
H |
0.074 |
0.000 |
|
|
3 |
H |
0.095 |
0.000 |
|
|
4 |
H |
0.092 |
0.000 |
|
|
5 |
H |
0.151 |
0.000 |
|
|
6 |
N |
-0.162 |
0.000 |
|
|
7 |
C |
0.245 |
0.000 |
|
|
8 |
H |
0.145 |
0.000 |
|
|
9 |
H |
0.160 |
0.000 |
|
|
10 |
N |
-0.257 |
0.000 |
|
|
11 |
O |
-0.373 |
0.000 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.613 |
2.011 |
-0.600 |
4.179 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.450 |
5.345 |
-0.669 |
y |
5.345 |
-26.186 |
-1.702 |
z |
-0.669 |
-1.702 |
-31.476 |
|
Traceless |
| x | y | z |
x |
-2.619 |
5.345 |
-0.669 |
y |
5.345 |
5.277 |
-1.702 |
z |
-0.669 |
-1.702 |
-2.658 |
|
Polar |
3z2-r2 | -5.316 |
x2-y2 | -5.264 |
xy | 5.345 |
xz | -0.669 |
yz | -1.702 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
118.420 |
(<r2>)1/2 |
10.882 |