Vibrational Frequencies calculated at B3PW91/STO-3G
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 |
3500 |
3097 |
0.10 |
|
|
|
2 |
A |
3484 |
3083 |
0.34 |
|
|
|
3 |
A |
3425 |
3031 |
2.03 |
|
|
|
4 |
A |
3384 |
2995 |
0.19 |
|
|
|
5 |
A |
3369 |
2982 |
1.73 |
|
|
|
6 |
A |
3309 |
2928 |
7.84 |
|
|
|
7 |
A |
1917 |
1696 |
109.58 |
|
|
|
8 |
A |
1669 |
1477 |
0.99 |
|
|
|
9 |
A |
1657 |
1467 |
1.71 |
|
|
|
10 |
A |
1639 |
1451 |
2.92 |
|
|
|
11 |
A |
1476 |
1306 |
3.69 |
|
|
|
12 |
A |
1458 |
1291 |
0.50 |
|
|
|
13 |
A |
1408 |
1246 |
2.18 |
|
|
|
14 |
A |
1338 |
1184 |
1.74 |
|
|
|
15 |
A |
1310 |
1159 |
6.43 |
|
|
|
16 |
A |
1251 |
1107 |
59.94 |
|
|
|
17 |
A |
1240 |
1098 |
89.60 |
|
|
|
18 |
A |
1163 |
1029 |
9.84 |
|
|
|
19 |
A |
1140 |
1009 |
3.26 |
|
|
|
20 |
A |
1089 |
963 |
19.30 |
|
|
|
21 |
A |
1008 |
892 |
1.23 |
|
|
|
22 |
A |
951 |
842 |
1.02 |
|
|
|
23 |
A |
905 |
801 |
6.00 |
|
|
|
24 |
A |
825 |
730 |
4.58 |
|
|
|
25 |
A |
690 |
610 |
1.58 |
|
|
|
26 |
A |
641 |
567 |
3.13 |
|
|
|
27 |
A |
519 |
459 |
1.34 |
|
|
|
28 |
A |
467 |
414 |
3.86 |
|
|
|
29 |
A |
175 |
155 |
1.38 |
|
|
|
30 |
A |
132 |
117 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23269.5 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 20593.5 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.208 |
|
|
|
2 |
C |
-0.169 |
|
|
|
3 |
C |
-0.150 |
|
|
|
4 |
C |
-0.055 |
|
|
|
5 |
O |
-0.169 |
|
|
|
6 |
O |
-0.202 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.087 |
|
|
|
10 |
H |
0.088 |
|
|
|
11 |
H |
0.091 |
|
|
|
12 |
H |
0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.934 |
1.110 |
0.255 |
3.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.875 |
1.109 |
0.082 |
y |
1.109 |
-32.874 |
-0.108 |
z |
0.082 |
-0.108 |
-30.997 |
|
Traceless |
| x | y | z |
x |
-3.939 |
1.109 |
0.082 |
y |
1.109 |
0.562 |
-0.108 |
z |
0.082 |
-0.108 |
3.377 |
|
Polar |
3z2-r2 | 6.754 |
x2-y2 | -3.001 |
xy | 1.109 |
xz | 0.082 |
yz | -0.108 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.218 |
0.456 |
-0.114 |
y |
0.456 |
3.598 |
0.036 |
z |
-0.114 |
0.036 |
2.671 |
<r2> (average value of r
2) Å
2
<r2> |
144.709 |
(<r2>)1/2 |
12.029 |