Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
3899 |
3730 |
32.62 |
|
|
|
2 |
A |
3269 |
3127 |
13.98 |
|
|
|
3 |
A |
3197 |
3059 |
6.28 |
|
|
|
4 |
A |
3175 |
3037 |
10.41 |
|
|
|
5 |
A |
3057 |
2924 |
42.73 |
|
|
|
6 |
A |
3010 |
2879 |
54.88 |
|
|
|
7 |
A |
1745 |
1669 |
2.16 |
|
|
|
8 |
A |
1512 |
1447 |
2.28 |
|
|
|
9 |
A |
1474 |
1410 |
17.97 |
|
|
|
10 |
A |
1418 |
1357 |
4.91 |
|
|
|
11 |
A |
1313 |
1256 |
0.59 |
|
|
|
12 |
A |
1278 |
1222 |
15.03 |
|
|
|
13 |
A |
1231 |
1178 |
58.58 |
|
|
|
14 |
A |
1162 |
1111 |
23.94 |
|
|
|
15 |
A |
1095 |
1048 |
100.30 |
|
|
|
16 |
A |
1032 |
987 |
16.91 |
|
|
|
17 |
A |
969 |
927 |
23.87 |
|
|
|
18 |
A |
958 |
917 |
36.32 |
|
|
|
19 |
A |
925 |
885 |
2.05 |
|
|
|
20 |
A |
656 |
628 |
6.37 |
|
|
|
21 |
A |
448 |
428 |
4.21 |
|
|
|
22 |
A |
328 |
314 |
10.86 |
|
|
|
23 |
A |
253 |
242 |
140.10 |
|
|
|
24 |
A |
115 |
110 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18758.6 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 17944.5 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.281 |
|
|
|
2 |
C |
0.059 |
|
|
|
3 |
C |
-0.344 |
|
|
|
4 |
O |
-0.514 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
H |
0.160 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.367 |
1.463 |
0.992 |
1.805 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.853 |
3.056 |
1.975 |
y |
3.056 |
-24.863 |
-1.385 |
z |
1.975 |
-1.385 |
-27.193 |
|
Traceless |
| x | y | z |
x |
5.176 |
3.056 |
1.975 |
y |
3.056 |
-0.840 |
-1.385 |
z |
1.975 |
-1.385 |
-4.335 |
|
Polar |
3z2-r2 | -8.670 |
x2-y2 | 4.011 |
xy | 3.056 |
xz | 1.975 |
yz | -1.385 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.000 |
-0.307 |
0.665 |
y |
-0.307 |
5.456 |
-0.255 |
z |
0.665 |
-0.255 |
4.950 |
<r2> (average value of r
2) Å
2
<r2> |
92.801 |
(<r2>)1/2 |
9.633 |