Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3372 |
3064 |
9.34 |
91.93 |
0.59 |
0.74 |
2 |
A' |
3325 |
3022 |
4.83 |
78.30 |
0.32 |
0.49 |
3 |
A' |
3309 |
3007 |
4.60 |
42.44 |
0.30 |
0.47 |
4 |
A' |
3291 |
2990 |
8.47 |
104.41 |
0.21 |
0.34 |
5 |
A' |
3284 |
2984 |
3.20 |
21.73 |
0.22 |
0.36 |
6 |
A' |
3094 |
2811 |
72.82 |
79.60 |
0.30 |
0.46 |
7 |
A' |
1967 |
1787 |
601.74 |
272.45 |
0.34 |
0.51 |
8 |
A' |
1856 |
1687 |
38.41 |
1129.16 |
0.26 |
0.41 |
9 |
A' |
1785 |
1622 |
39.89 |
4.90 |
0.74 |
0.85 |
10 |
A' |
1572 |
1428 |
4.63 |
47.20 |
0.34 |
0.51 |
11 |
A' |
1531 |
1391 |
1.44 |
0.58 |
0.43 |
0.60 |
12 |
A' |
1432 |
1301 |
1.83 |
0.04 |
0.39 |
0.56 |
13 |
A' |
1423 |
1293 |
2.94 |
118.15 |
0.22 |
0.36 |
14 |
A' |
1365 |
1240 |
1.17 |
19.26 |
0.44 |
0.61 |
15 |
A' |
1276 |
1160 |
55.79 |
171.16 |
0.42 |
0.59 |
16 |
A' |
1182 |
1074 |
112.01 |
6.87 |
0.52 |
0.69 |
17 |
A' |
1025 |
931 |
2.46 |
7.43 |
0.56 |
0.72 |
18 |
A' |
645 |
586 |
19.93 |
0.11 |
0.45 |
0.62 |
19 |
A' |
457 |
415 |
1.14 |
6.63 |
0.09 |
0.17 |
20 |
A' |
416 |
378 |
5.24 |
3.35 |
0.35 |
0.52 |
21 |
A' |
165 |
150 |
8.57 |
1.35 |
0.61 |
0.76 |
22 |
A" |
1151 |
1046 |
12.46 |
2.71 |
0.75 |
0.86 |
23 |
A" |
1136 |
1032 |
34.25 |
8.65 |
0.75 |
0.86 |
24 |
A" |
1106 |
1005 |
49.39 |
9.69 |
0.75 |
0.86 |
25 |
A" |
1081 |
983 |
14.94 |
4.46 |
0.75 |
0.86 |
26 |
A" |
971 |
882 |
10.33 |
9.84 |
0.75 |
0.86 |
27 |
A" |
712 |
647 |
3.69 |
0.03 |
0.75 |
0.86 |
28 |
A" |
301 |
273 |
10.05 |
0.10 |
0.75 |
0.86 |
29 |
A" |
214 |
194 |
2.40 |
0.23 |
0.75 |
0.86 |
30 |
A" |
101 |
92 |
4.55 |
0.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22271.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20236.1 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.434 |
|
|
|
2 |
O |
-0.804 |
|
|
|
3 |
C |
-0.210 |
|
|
|
4 |
C |
0.307 |
|
|
|
5 |
C |
-0.052 |
|
|
|
6 |
C |
-0.367 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
H |
0.109 |
|
|
|
10 |
H |
0.112 |
|
|
|
11 |
H |
0.122 |
|
|
|
12 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.822 |
4.205 |
0.000 |
4.284 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.785 |
-3.689 |
0.000 |
y |
-3.689 |
-44.476 |
0.000 |
z |
0.000 |
0.000 |
-38.887 |
|
Traceless |
| x | y | z |
x |
8.896 |
-3.689 |
0.000 |
y |
-3.689 |
-8.639 |
0.000 |
z |
0.000 |
0.000 |
-0.257 |
|
Polar |
3z2-r2 | -0.513 |
x2-y2 | 11.690 |
xy | -3.689 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.439 |
2.388 |
0.000 |
y |
2.388 |
17.246 |
0.000 |
z |
0.000 |
0.000 |
6.113 |
<r2> (average value of r
2) Å
2
<r2> |
239.345 |
(<r2>)1/2 |
15.471 |