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 |
A1 |
3277 |
3125 |
6.60 |
|
|
|
2 |
A1 |
3254 |
3103 |
9.48 |
|
|
|
3 |
A1 |
3229 |
3079 |
0.95 |
|
|
|
4 |
A1 |
1666 |
1588 |
8.74 |
|
|
|
5 |
A1 |
1535 |
1463 |
5.30 |
|
|
|
6 |
A1 |
1327 |
1265 |
252.63 |
|
|
|
7 |
A1 |
1222 |
1165 |
8.71 |
|
|
|
8 |
A1 |
1146 |
1093 |
17.26 |
|
|
|
9 |
A1 |
1059 |
1010 |
7.31 |
|
|
|
10 |
A1 |
1037 |
989 |
0.09 |
|
|
|
11 |
A1 |
843 |
804 |
19.76 |
|
|
|
12 |
A1 |
697 |
665 |
12.92 |
|
|
|
13 |
A1 |
404 |
385 |
2.31 |
|
|
|
14 |
A2 |
1031 |
983 |
0.00 |
|
|
|
15 |
A2 |
886 |
845 |
0.00 |
|
|
|
16 |
A2 |
426 |
406 |
0.00 |
|
|
|
17 |
A2 |
68 |
65 |
0.00 |
|
|
|
18 |
B1 |
1057 |
1008 |
0.55 |
|
|
|
19 |
B1 |
996 |
950 |
6.56 |
|
|
|
20 |
B1 |
818 |
781 |
37.38 |
|
|
|
21 |
B1 |
713 |
680 |
53.85 |
|
|
|
22 |
B1 |
701 |
669 |
19.10 |
|
|
|
23 |
B1 |
454 |
433 |
0.33 |
|
|
|
24 |
B1 |
176 |
168 |
1.26 |
|
|
|
25 |
B2 |
3275 |
3123 |
0.39 |
|
|
|
26 |
B2 |
3244 |
3093 |
12.10 |
|
|
|
27 |
B2 |
1684 |
1606 |
0.88 |
|
|
|
28 |
B2 |
1539 |
1468 |
108.79 |
|
|
|
29 |
B2 |
1500 |
1430 |
54.60 |
|
|
|
30 |
B2 |
1412 |
1347 |
14.53 |
|
|
|
31 |
B2 |
1362 |
1299 |
0.59 |
|
|
|
32 |
B2 |
1221 |
1165 |
0.17 |
|
|
|
33 |
B2 |
1115 |
1064 |
10.93 |
|
|
|
34 |
B2 |
634 |
605 |
0.07 |
|
|
|
35 |
B2 |
530 |
505 |
1.02 |
|
|
|
36 |
B2 |
253 |
241 |
1.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22894.2 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 21834.2 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 |
0.275 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
-0.177 |
|
|
|
4 |
C |
-0.120 |
|
|
|
5 |
C |
-0.177 |
|
|
|
6 |
C |
-0.114 |
|
|
|
7 |
N |
0.046 |
|
|
|
8 |
O |
-0.288 |
|
|
|
9 |
O |
-0.288 |
|
|
|
10 |
H |
0.216 |
|
|
|
11 |
H |
0.176 |
|
|
|
12 |
H |
0.173 |
|
|
|
13 |
H |
0.176 |
|
|
|
14 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-5.107 |
5.107 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.343 |
0.000 |
0.000 |
y |
0.000 |
-47.433 |
0.000 |
z |
0.000 |
0.000 |
-54.987 |
|
Traceless |
| x | y | z |
x |
-1.133 |
0.000 |
0.000 |
y |
0.000 |
6.232 |
0.000 |
z |
0.000 |
0.000 |
-5.099 |
|
Polar |
3z2-r2 | -10.197 |
x2-y2 | -4.910 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.398 |
0.000 |
0.000 |
y |
0.000 |
12.651 |
0.000 |
z |
0.000 |
0.000 |
14.810 |
<r2> (average value of r
2) Å
2
<r2> |
314.214 |
(<r2>)1/2 |
17.726 |