Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3241 |
3104 |
4.79 |
|
|
|
2 |
A' |
3233 |
3096 |
9.54 |
|
|
|
3 |
A' |
3223 |
3086 |
8.97 |
|
|
|
4 |
A' |
3216 |
3080 |
4.17 |
|
|
|
5 |
A' |
3205 |
3069 |
0.54 |
|
|
|
6 |
A' |
1697 |
1625 |
64.70 |
|
|
|
7 |
A' |
1669 |
1599 |
0.99 |
|
|
|
8 |
A' |
1632 |
1563 |
130.05 |
|
|
|
9 |
A' |
1506 |
1442 |
4.94 |
|
|
|
10 |
A' |
1495 |
1432 |
20.07 |
|
|
|
11 |
A' |
1390 |
1331 |
12.46 |
|
|
|
12 |
A' |
1325 |
1269 |
5.35 |
|
|
|
13 |
A' |
1202 |
1151 |
35.53 |
|
|
|
14 |
A' |
1181 |
1131 |
0.72 |
|
|
|
15 |
A' |
1141 |
1093 |
105.39 |
|
|
|
16 |
A' |
1095 |
1049 |
6.24 |
|
|
|
17 |
A' |
1044 |
1000 |
5.05 |
|
|
|
18 |
A' |
1015 |
972 |
0.20 |
|
|
|
19 |
A' |
841 |
805 |
31.14 |
|
|
|
20 |
A' |
680 |
651 |
7.51 |
|
|
|
21 |
A' |
610 |
584 |
0.02 |
|
|
|
22 |
A' |
445 |
426 |
0.72 |
|
|
|
23 |
A' |
254 |
243 |
2.34 |
|
|
|
24 |
A" |
1024 |
981 |
0.52 |
|
|
|
25 |
A" |
1000 |
957 |
0.05 |
|
|
|
26 |
A" |
974 |
933 |
3.60 |
|
|
|
27 |
A" |
882 |
845 |
0.00 |
|
|
|
28 |
A" |
794 |
760 |
42.06 |
|
|
|
29 |
A" |
707 |
677 |
18.69 |
|
|
|
30 |
A" |
479 |
458 |
0.99 |
|
|
|
31 |
A" |
418 |
401 |
0.00 |
|
|
|
32 |
A" |
250 |
240 |
0.37 |
|
|
|
33 |
A" |
116 |
111 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21491.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20582.4 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.307 |
|
|
|
2 |
C |
-0.176 |
|
|
|
3 |
C |
-0.112 |
|
|
|
4 |
C |
-0.111 |
|
|
|
5 |
C |
-0.116 |
|
|
|
6 |
C |
-0.154 |
|
|
|
7 |
N |
-0.047 |
|
|
|
8 |
O |
-0.251 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.127 |
|
|
|
11 |
H |
0.127 |
|
|
|
12 |
H |
0.127 |
|
|
|
13 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.083 |
-3.312 |
0.000 |
3.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.832 |
2.172 |
0.000 |
y |
2.172 |
-47.080 |
0.000 |
z |
0.000 |
0.000 |
-46.284 |
|
Traceless |
| x | y | z |
x |
5.850 |
2.172 |
0.000 |
y |
2.172 |
-3.523 |
0.000 |
z |
0.000 |
0.000 |
-2.328 |
|
Polar |
3z2-r2 | -4.656 |
x2-y2 | 6.249 |
xy | 2.172 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.218 |
-1.600 |
0.000 |
y |
-1.600 |
14.732 |
0.000 |
z |
0.000 |
0.000 |
4.623 |
<r2> (average value of r
2) Å
2
<r2> |
246.033 |
(<r2>)1/2 |
15.685 |