Vibrational Frequencies calculated at B1B95/3-21G*
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 |
3644 |
3479 |
68.30 |
|
|
|
2 |
A1 |
3327 |
3177 |
0.00 |
|
|
|
3 |
A1 |
3300 |
3151 |
2.46 |
|
|
|
4 |
A1 |
1493 |
1426 |
4.10 |
|
|
|
5 |
A1 |
1420 |
1356 |
7.11 |
|
|
|
6 |
A1 |
1175 |
1122 |
1.46 |
|
|
|
7 |
A1 |
1113 |
1063 |
6.33 |
|
|
|
8 |
A1 |
1041 |
994 |
30.90 |
|
|
|
9 |
A1 |
925 |
883 |
0.44 |
|
|
|
10 |
A2 |
921 |
880 |
0.00 |
|
|
|
11 |
A2 |
737 |
704 |
0.00 |
|
|
|
12 |
A2 |
643 |
614 |
0.00 |
|
|
|
13 |
B1 |
883 |
843 |
1.53 |
|
|
|
14 |
B1 |
756 |
722 |
142.77 |
|
|
|
15 |
B1 |
652 |
623 |
4.46 |
|
|
|
16 |
B1 |
621 |
593 |
138.85 |
|
|
|
17 |
B2 |
3318 |
3168 |
2.24 |
|
|
|
18 |
B2 |
3288 |
3139 |
2.35 |
|
|
|
19 |
B2 |
1584 |
1513 |
11.00 |
|
|
|
20 |
B2 |
1448 |
1383 |
9.25 |
|
|
|
21 |
B2 |
1331 |
1271 |
0.11 |
|
|
|
22 |
B2 |
1183 |
1130 |
1.97 |
|
|
|
23 |
B2 |
1077 |
1029 |
28.43 |
|
|
|
24 |
B2 |
908 |
867 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18393.5 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 17564.0 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.721 |
|
|
|
2 |
H |
0.337 |
|
|
|
3 |
C |
0.051 |
|
|
|
4 |
C |
0.051 |
|
|
|
5 |
C |
-0.275 |
|
|
|
6 |
C |
-0.275 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.221 |
|
|
|
9 |
H |
0.195 |
|
|
|
10 |
H |
0.195 |
|
|
|
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 |
2.006 |
2.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.836 |
0.000 |
0.000 |
y |
0.000 |
-25.848 |
0.000 |
z |
0.000 |
0.000 |
-22.791 |
|
Traceless |
| x | y | z |
x |
-9.516 |
0.000 |
0.000 |
y |
0.000 |
2.465 |
0.000 |
z |
0.000 |
0.000 |
7.051 |
|
Polar |
3z2-r2 | 14.103 |
x2-y2 | -7.987 |
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 |
1.876 |
0.000 |
0.000 |
y |
0.000 |
7.264 |
0.000 |
z |
0.000 |
0.000 |
7.167 |
<r2> (average value of r
2) Å
2
<r2> |
85.535 |
(<r2>)1/2 |
9.249 |