Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3253 |
3141 |
1.59 |
|
|
|
2 |
A' |
3166 |
3057 |
0.49 |
|
|
|
3 |
A' |
3106 |
2999 |
24.03 |
|
|
|
4 |
A' |
3040 |
2935 |
21.43 |
|
|
|
5 |
A' |
3029 |
2924 |
11.32 |
|
|
|
6 |
A' |
1704 |
1645 |
52.73 |
|
|
|
7 |
A' |
1514 |
1462 |
4.93 |
|
|
|
8 |
A' |
1481 |
1430 |
9.45 |
|
|
|
9 |
A' |
1434 |
1385 |
3.20 |
|
|
|
10 |
A' |
1414 |
1365 |
4.20 |
|
|
|
11 |
A' |
1379 |
1331 |
5.77 |
|
|
|
12 |
A' |
1146 |
1107 |
63.19 |
|
|
|
13 |
A' |
1078 |
1040 |
2.62 |
|
|
|
14 |
A' |
1016 |
981 |
1.94 |
|
|
|
15 |
A' |
863 |
833 |
12.22 |
|
|
|
16 |
A' |
669 |
646 |
36.51 |
|
|
|
17 |
A' |
427 |
412 |
2.48 |
|
|
|
18 |
A' |
359 |
347 |
3.22 |
|
|
|
19 |
A' |
252 |
244 |
0.37 |
|
|
|
20 |
A" |
3106 |
2998 |
28.02 |
|
|
|
21 |
A" |
3051 |
2946 |
4.60 |
|
|
|
22 |
A" |
1503 |
1451 |
9.50 |
|
|
|
23 |
A" |
1298 |
1253 |
1.03 |
|
|
|
24 |
A" |
1118 |
1080 |
1.08 |
|
|
|
25 |
A" |
916 |
885 |
46.34 |
|
|
|
26 |
A" |
811 |
783 |
0.38 |
|
|
|
27 |
A" |
705 |
680 |
0.01 |
|
|
|
28 |
A" |
443 |
428 |
8.23 |
|
|
|
29 |
A" |
257 |
248 |
0.02 |
|
|
|
30 |
A" |
99 |
96 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21818.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 21063.8 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.394 |
|
|
|
2 |
H |
0.133 |
|
|
|
3 |
H |
0.127 |
|
|
|
4 |
H |
0.127 |
|
|
|
5 |
C |
-0.138 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
C |
-0.220 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
C |
-0.059 |
|
|
|
11 |
Cl |
-0.108 |
|
|
|
12 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.877 |
-0.439 |
0.000 |
1.927 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.398 |
-0.007 |
0.000 |
y |
-0.007 |
-36.465 |
0.000 |
z |
0.000 |
0.000 |
-40.051 |
|
Traceless |
| x | y | z |
x |
-1.140 |
-0.007 |
0.000 |
y |
-0.007 |
3.259 |
0.000 |
z |
0.000 |
0.000 |
-2.119 |
|
Polar |
3z2-r2 | -4.237 |
x2-y2 | -2.933 |
xy | -0.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.540 |
0.422 |
0.000 |
y |
0.422 |
9.509 |
0.000 |
z |
0.000 |
0.000 |
6.220 |
<r2> (average value of r
2) Å
2
<r2> |
182.613 |
(<r2>)1/2 |
13.513 |