Vibrational Frequencies calculated at HF/CEP-31G
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 |
3437 |
3098 |
1.92 |
|
|
|
2 |
A1 |
3414 |
3077 |
37.45 |
|
|
|
3 |
A1 |
3387 |
3053 |
4.42 |
|
|
|
4 |
A1 |
1772 |
1597 |
30.89 |
|
|
|
5 |
A1 |
1628 |
1467 |
9.27 |
|
|
|
6 |
A1 |
1339 |
1207 |
3.76 |
|
|
|
7 |
A1 |
1170 |
1055 |
5.45 |
|
|
|
8 |
A1 |
1117 |
1007 |
10.22 |
|
|
|
9 |
A1 |
1069 |
964 |
2.94 |
|
|
|
10 |
A1 |
658 |
593 |
3.94 |
|
|
|
11 |
A2 |
1147 |
1034 |
0.00 |
|
|
|
12 |
A2 |
1024 |
923 |
0.00 |
|
|
|
13 |
A2 |
443 |
399 |
0.00 |
|
|
|
14 |
B1 |
1167 |
1052 |
0.12 |
|
|
|
15 |
B1 |
1095 |
987 |
0.00 |
|
|
|
16 |
B1 |
853 |
769 |
63.75 |
|
|
|
17 |
B1 |
803 |
724 |
57.61 |
|
|
|
18 |
B1 |
468 |
422 |
6.52 |
|
|
|
19 |
B2 |
3424 |
3087 |
91.02 |
|
|
|
20 |
B2 |
3402 |
3067 |
6.24 |
|
|
|
21 |
B2 |
1761 |
1587 |
11.72 |
|
|
|
22 |
B2 |
1586 |
1429 |
40.69 |
|
|
|
23 |
B2 |
1496 |
1349 |
1.90 |
|
|
|
24 |
B2 |
1321 |
1190 |
0.07 |
|
|
|
25 |
B2 |
1248 |
1125 |
6.10 |
|
|
|
26 |
B2 |
1157 |
1043 |
0.04 |
|
|
|
27 |
B2 |
711 |
641 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21047.4 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 18972.2 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.180 |
|
|
|
2 |
C |
-0.436 |
|
|
|
3 |
C |
-0.492 |
|
|
|
4 |
C |
-0.492 |
|
|
|
5 |
C |
0.010 |
|
|
|
6 |
C |
0.010 |
|
|
|
7 |
H |
0.256 |
|
|
|
8 |
H |
0.211 |
|
|
|
9 |
H |
0.211 |
|
|
|
10 |
H |
0.272 |
|
|
|
11 |
H |
0.272 |
|
|
|
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 |
-2.813 |
2.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.036 |
0.000 |
0.000 |
y |
0.000 |
-28.870 |
0.000 |
z |
0.000 |
0.000 |
-38.064 |
|
Traceless |
| x | y | z |
x |
-5.568 |
0.000 |
0.000 |
y |
0.000 |
9.680 |
0.000 |
z |
0.000 |
0.000 |
-4.111 |
|
Polar |
3z2-r2 | -8.222 |
x2-y2 | -10.165 |
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 |
3.711 |
0.000 |
0.000 |
y |
0.000 |
9.621 |
0.000 |
z |
0.000 |
0.000 |
9.067 |
<r2> (average value of r
2) Å
2
<r2> |
100.528 |
(<r2>)1/2 |
10.026 |