Vibrational Frequencies calculated at HF/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
4176 |
3769 |
30.95 |
|
|
|
2 |
A |
3277 |
2958 |
108.00 |
|
|
|
3 |
A |
3262 |
2944 |
18.49 |
|
|
|
4 |
A |
3238 |
2923 |
12.22 |
|
|
|
5 |
A |
3218 |
2905 |
33.68 |
|
|
|
6 |
A |
3197 |
2885 |
32.25 |
|
|
|
7 |
A |
1652 |
1491 |
10.01 |
|
|
|
8 |
A |
1618 |
1460 |
3.58 |
|
|
|
9 |
A |
1570 |
1417 |
92.23 |
|
|
|
10 |
A |
1448 |
1307 |
1.02 |
|
|
|
11 |
A |
1400 |
1264 |
14.93 |
|
|
|
12 |
A |
1322 |
1193 |
0.21 |
|
|
|
13 |
A |
1261 |
1138 |
154.55 |
|
|
|
14 |
A |
1179 |
1064 |
34.27 |
|
|
|
15 |
A |
1050 |
948 |
8.39 |
|
|
|
16 |
A |
980 |
884 |
1.73 |
|
|
|
17 |
A |
817 |
738 |
4.90 |
|
|
|
18 |
A |
662 |
597 |
3.22 |
|
|
|
19 |
A |
493 |
445 |
5.58 |
|
|
|
20 |
A |
192 |
173 |
1.93 |
|
|
|
21 |
A |
3257 |
2940 |
46.26 |
|
|
|
22 |
A |
3191 |
2880 |
50.50 |
|
|
|
23 |
A |
1610 |
1453 |
0.89 |
|
|
|
24 |
A |
1436 |
1296 |
2.61 |
|
|
|
25 |
A |
1384 |
1250 |
0.46 |
|
|
|
26 |
A |
1369 |
1236 |
0.32 |
|
|
|
27 |
A |
1306 |
1179 |
0.04 |
|
|
|
28 |
A |
1140 |
1029 |
12.65 |
|
|
|
29 |
A |
1022 |
923 |
6.46 |
|
|
|
30 |
A |
989 |
893 |
0.30 |
|
|
|
31 |
A |
851 |
768 |
0.31 |
|
|
|
32 |
A |
422 |
381 |
36.51 |
|
|
|
33 |
A |
321 |
290 |
102.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27153.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 24508.7 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.239 |
0.012 |
|
|
2 |
C |
-0.251 |
-0.016 |
|
|
3 |
C |
-0.251 |
0.074 |
|
|
4 |
C |
-0.250 |
0.038 |
|
|
5 |
O |
-0.649 |
0.034 |
|
|
6 |
H |
0.126 |
-0.180 |
|
|
7 |
H |
0.123 |
-0.069 |
|
|
8 |
H |
0.109 |
0.442 |
|
|
9 |
H |
0.123 |
0.026 |
|
|
10 |
H |
0.109 |
0.051 |
|
|
11 |
H |
0.125 |
-0.127 |
|
|
12 |
H |
0.121 |
0.409 |
|
|
13 |
H |
0.328 |
-0.692 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.300 |
-1.710 |
0.000 |
1.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.616 |
1.292 |
0.000 |
y |
1.292 |
-36.878 |
0.000 |
z |
0.000 |
0.000 |
-32.098 |
|
Traceless |
| x | y | z |
x |
6.872 |
1.292 |
0.000 |
y |
1.292 |
-7.021 |
0.000 |
z |
0.000 |
0.000 |
0.149 |
|
Polar |
3z2-r2 | 0.298 |
x2-y2 | 9.263 |
xy | 1.292 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.302 |
-0.248 |
0.000 |
y |
-0.248 |
6.228 |
0.000 |
z |
0.000 |
0.000 |
6.172 |
<r2> (average value of r
2) Å
2
<r2> |
108.475 |
(<r2>)1/2 |
10.415 |