Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3183 |
3060 |
1.39 |
|
|
|
2 |
A1 |
3043 |
2925 |
6.89 |
|
|
|
3 |
A1 |
1536 |
1476 |
0.12 |
|
|
|
4 |
A1 |
1485 |
1427 |
0.00 |
|
|
|
5 |
A1 |
1399 |
1344 |
42.63 |
|
|
|
6 |
A1 |
1082 |
1040 |
11.72 |
|
|
|
7 |
A1 |
789 |
758 |
1.62 |
|
|
|
8 |
A1 |
361 |
347 |
0.79 |
|
|
|
9 |
A2 |
3116 |
2995 |
0.00 |
|
|
|
10 |
A2 |
1538 |
1479 |
0.00 |
|
|
|
11 |
A2 |
1085 |
1043 |
0.00 |
|
|
|
12 |
A2 |
456 |
438 |
0.00 |
|
|
|
13 |
A2 |
98 |
95 |
0.00 |
|
|
|
14 |
B1 |
3111 |
2990 |
28.10 |
|
|
|
15 |
B1 |
1562 |
1501 |
36.16 |
|
|
|
16 |
B1 |
939 |
903 |
0.00 |
|
|
|
17 |
B1 |
182 |
175 |
0.00 |
|
|
|
18 |
B2 |
3181 |
3058 |
23.23 |
|
|
|
19 |
B2 |
3042 |
2924 |
0.53 |
|
|
|
20 |
B2 |
1514 |
1455 |
20.04 |
|
|
|
21 |
B2 |
1401 |
1346 |
0.88 |
|
|
|
22 |
B2 |
1160 |
1115 |
7.64 |
|
|
|
23 |
B2 |
825 |
793 |
24.46 |
|
|
|
24 |
B2 |
600 |
577 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18343.7 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 17632.0 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.179 |
|
|
|
2 |
N |
-0.179 |
|
|
|
3 |
C |
-0.537 |
|
|
|
4 |
C |
-0.537 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.253 |
|
|
|
7 |
H |
0.232 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.232 |
|
|
|
10 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.599 |
3.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.421 |
0.000 |
0.000 |
y |
0.000 |
-23.219 |
0.000 |
z |
0.000 |
0.000 |
-28.822 |
|
Traceless |
| x | y | z |
x |
1.600 |
0.000 |
0.000 |
y |
0.000 |
3.402 |
0.000 |
z |
0.000 |
0.000 |
-5.002 |
|
Polar |
3z2-r2 | -10.004 |
x2-y2 | -1.201 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.565 |
0.000 |
0.000 |
y |
0.000 |
6.708 |
0.000 |
z |
0.000 |
0.000 |
4.254 |
<r2> (average value of r
2) Å
2
<r2> |
81.551 |
(<r2>)1/2 |
9.031 |