Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3247 |
2933 |
75.80 |
|
|
|
2 |
A' |
3211 |
2901 |
18.13 |
|
|
|
3 |
A' |
3176 |
2870 |
57.11 |
|
|
|
4 |
A' |
3170 |
2864 |
46.71 |
|
|
|
5 |
A' |
3117 |
2816 |
123.78 |
|
|
|
6 |
A' |
1972 |
1781 |
236.58 |
|
|
|
7 |
A' |
1639 |
1480 |
5.30 |
|
|
|
8 |
A' |
1621 |
1464 |
1.58 |
|
|
|
9 |
A' |
1597 |
1442 |
9.84 |
|
|
|
10 |
A' |
1557 |
1407 |
7.00 |
|
|
|
11 |
A' |
1542 |
1393 |
1.96 |
|
|
|
12 |
A' |
1529 |
1381 |
22.76 |
|
|
|
13 |
A' |
1430 |
1292 |
1.32 |
|
|
|
14 |
A' |
1216 |
1098 |
10.03 |
|
|
|
15 |
A' |
1108 |
1001 |
1.50 |
|
|
|
16 |
A' |
1021 |
923 |
5.45 |
|
|
|
17 |
A' |
911 |
823 |
2.41 |
|
|
|
18 |
A' |
730 |
659 |
24.15 |
|
|
|
19 |
A' |
364 |
329 |
1.26 |
|
|
|
20 |
A' |
206 |
186 |
10.08 |
|
|
|
21 |
A" |
3260 |
2945 |
106.36 |
|
|
|
22 |
A" |
3227 |
2915 |
14.62 |
|
|
|
23 |
A" |
3197 |
2888 |
20.71 |
|
|
|
24 |
A" |
1629 |
1472 |
5.71 |
|
|
|
25 |
A" |
1433 |
1295 |
0.34 |
|
|
|
26 |
A" |
1363 |
1232 |
0.00 |
|
|
|
27 |
A" |
1265 |
1143 |
0.00 |
|
|
|
28 |
A" |
1023 |
924 |
0.39 |
|
|
|
29 |
A" |
848 |
766 |
0.53 |
|
|
|
30 |
A" |
723 |
653 |
1.21 |
|
|
|
31 |
A" |
257 |
232 |
0.03 |
|
|
|
32 |
A" |
168 |
152 |
3.45 |
|
|
|
33 |
A" |
85 |
77 |
3.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26419.9 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 23867.8 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.509 |
|
|
|
2 |
H |
0.179 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
C |
-0.238 |
|
|
|
6 |
H |
0.159 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
C |
-0.329 |
|
|
|
9 |
H |
0.169 |
|
|
|
10 |
H |
0.169 |
|
|
|
11 |
C |
0.183 |
|
|
|
12 |
H |
0.124 |
|
|
|
13 |
O |
-0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.024 |
2.126 |
0.000 |
2.936 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.445 |
-4.177 |
0.000 |
y |
-4.177 |
-30.558 |
0.000 |
z |
0.000 |
0.000 |
-30.773 |
|
Traceless |
| x | y | z |
x |
-7.780 |
-4.177 |
0.000 |
y |
-4.177 |
4.051 |
0.000 |
z |
0.000 |
0.000 |
3.729 |
|
Polar |
3z2-r2 | 7.457 |
x2-y2 | -7.887 |
xy | -4.177 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.495 |
-0.012 |
0.000 |
y |
-0.012 |
7.140 |
0.000 |
z |
0.000 |
0.000 |
5.679 |
<r2> (average value of r
2) Å
2
<r2> |
127.998 |
(<r2>)1/2 |
11.314 |