Vibrational Frequencies calculated at B97D3/6-311+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 |
3098 |
3058 |
38.57 |
|
|
|
2 |
A |
3060 |
3020 |
35.03 |
|
|
|
3 |
A |
3036 |
2997 |
24.40 |
|
|
|
4 |
A |
3026 |
2987 |
18.00 |
|
|
|
5 |
A |
3015 |
2975 |
36.82 |
|
|
|
6 |
A |
2973 |
2934 |
23.01 |
|
|
|
7 |
A |
1494 |
1475 |
5.65 |
|
|
|
8 |
A |
1469 |
1450 |
5.82 |
|
|
|
9 |
A |
1455 |
1436 |
5.04 |
|
|
|
10 |
A |
1404 |
1386 |
23.07 |
|
|
|
11 |
A |
1375 |
1357 |
3.01 |
|
|
|
12 |
A |
1269 |
1252 |
5.60 |
|
|
|
13 |
A |
1159 |
1144 |
0.70 |
|
|
|
14 |
A |
1138 |
1123 |
3.71 |
|
|
|
15 |
A |
1127 |
1112 |
1.52 |
|
|
|
16 |
A |
1105 |
1090 |
6.66 |
|
|
|
17 |
A |
1018 |
1005 |
8.78 |
|
|
|
18 |
A |
952 |
939 |
15.41 |
|
|
|
19 |
A |
888 |
877 |
3.81 |
|
|
|
20 |
A |
832 |
821 |
40.42 |
|
|
|
21 |
A |
756 |
746 |
7.92 |
|
|
|
22 |
A |
405 |
400 |
3.80 |
|
|
|
23 |
A |
361 |
356 |
3.76 |
|
|
|
24 |
A |
204 |
201 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18308.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 18070.8 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.574 |
|
|
|
2 |
C |
-0.346 |
|
|
|
3 |
H |
0.110 |
|
|
|
4 |
H |
0.115 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
C |
0.302 |
|
|
|
7 |
H |
0.092 |
|
|
|
8 |
C |
-0.037 |
|
|
|
9 |
H |
0.103 |
|
|
|
10 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.856 |
1.599 |
0.642 |
1.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.512 |
2.258 |
0.365 |
y |
2.258 |
-26.509 |
-1.127 |
z |
0.365 |
-1.127 |
-24.440 |
|
Traceless |
| x | y | z |
x |
0.963 |
2.258 |
0.365 |
y |
2.258 |
-2.033 |
-1.127 |
z |
0.365 |
-1.127 |
1.070 |
|
Polar |
3z2-r2 | 2.140 |
x2-y2 | 1.998 |
xy | 2.258 |
xz | 0.365 |
yz | -1.127 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.121 |
0.348 |
-0.088 |
y |
0.348 |
5.763 |
-0.094 |
z |
-0.088 |
-0.094 |
5.774 |
<r2> (average value of r
2) Å
2
<r2> |
75.349 |
(<r2>)1/2 |
8.680 |