Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3147 |
3004 |
30.26 |
|
|
|
2 |
A' |
3083 |
2943 |
17.15 |
|
|
|
3 |
A' |
3058 |
2920 |
25.17 |
|
|
|
4 |
A' |
3034 |
2897 |
20.27 |
|
|
|
5 |
A' |
2905 |
2774 |
149.16 |
|
|
|
6 |
A' |
1857 |
1773 |
143.14 |
|
|
|
7 |
A' |
1514 |
1446 |
5.27 |
|
|
|
8 |
A' |
1496 |
1429 |
2.49 |
|
|
|
9 |
A' |
1457 |
1391 |
9.94 |
|
|
|
10 |
A' |
1427 |
1363 |
9.67 |
|
|
|
11 |
A' |
1422 |
1358 |
7.38 |
|
|
|
12 |
A' |
1408 |
1345 |
15.79 |
|
|
|
13 |
A' |
1316 |
1257 |
6.00 |
|
|
|
14 |
A' |
1143 |
1092 |
10.74 |
|
|
|
15 |
A' |
1073 |
1025 |
0.11 |
|
|
|
16 |
A' |
969 |
926 |
6.81 |
|
|
|
17 |
A' |
870 |
831 |
8.61 |
|
|
|
18 |
A' |
700 |
669 |
13.83 |
|
|
|
19 |
A' |
344 |
328 |
1.00 |
|
|
|
20 |
A' |
202 |
193 |
8.23 |
|
|
|
21 |
A" |
3140 |
2998 |
51.46 |
|
|
|
22 |
A" |
3117 |
2976 |
0.15 |
|
|
|
23 |
A" |
3066 |
2928 |
8.35 |
|
|
|
24 |
A" |
1509 |
1441 |
7.00 |
|
|
|
25 |
A" |
1334 |
1274 |
0.19 |
|
|
|
26 |
A" |
1253 |
1196 |
0.07 |
|
|
|
27 |
A" |
1153 |
1101 |
0.12 |
|
|
|
28 |
A" |
951 |
908 |
0.00 |
|
|
|
29 |
A" |
790 |
754 |
1.94 |
|
|
|
30 |
A" |
667 |
637 |
4.03 |
|
|
|
31 |
A" |
253 |
242 |
0.02 |
|
|
|
32 |
A" |
182 |
174 |
1.27 |
|
|
|
33 |
A" |
92 |
88 |
1.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24966.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 23837.6 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.367 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
C |
-0.219 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
C |
-0.305 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.141 |
|
|
|
11 |
C |
0.283 |
|
|
|
12 |
H |
0.080 |
|
|
|
13 |
O |
-0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.705 |
1.842 |
0.000 |
2.510 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.954 |
-3.451 |
0.000 |
y |
-3.451 |
-30.443 |
0.000 |
z |
0.000 |
0.000 |
-30.335 |
|
Traceless |
| x | y | z |
x |
-5.565 |
-3.451 |
0.000 |
y |
-3.451 |
2.701 |
0.000 |
z |
0.000 |
0.000 |
2.864 |
|
Polar |
3z2-r2 | 5.728 |
x2-y2 | -5.511 |
xy | -3.451 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.670 |
-0.101 |
0.000 |
y |
-0.101 |
6.987 |
0.000 |
z |
0.000 |
0.000 |
5.375 |
<r2> (average value of r
2) Å
2
<r2> |
153.325 |
(<r2>)1/2 |
12.382 |