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 |
3176 |
3066 |
2.33 |
|
|
|
2 |
A |
3116 |
3008 |
24.29 |
|
|
|
3 |
A |
3112 |
3005 |
11.93 |
|
|
|
4 |
A |
3104 |
2997 |
5.47 |
|
|
|
5 |
A |
3098 |
2991 |
22.85 |
|
|
|
6 |
A |
3069 |
2963 |
3.03 |
|
|
|
7 |
A |
3038 |
2933 |
30.86 |
|
|
|
8 |
A |
3035 |
2930 |
4.91 |
|
|
|
9 |
A |
1512 |
1460 |
8.29 |
|
|
|
10 |
A |
1503 |
1451 |
8.23 |
|
|
|
11 |
A |
1489 |
1438 |
5.04 |
|
|
|
12 |
A |
1483 |
1431 |
4.71 |
|
|
|
13 |
A |
1423 |
1374 |
4.31 |
|
|
|
14 |
A |
1407 |
1358 |
0.30 |
|
|
|
15 |
A |
1348 |
1301 |
6.34 |
|
|
|
16 |
A |
1330 |
1284 |
1.65 |
|
|
|
17 |
A |
1302 |
1257 |
10.12 |
|
|
|
18 |
A |
1248 |
1205 |
10.92 |
|
|
|
19 |
A |
1207 |
1165 |
13.62 |
|
|
|
20 |
A |
1127 |
1088 |
1.10 |
|
|
|
21 |
A |
1100 |
1062 |
1.43 |
|
|
|
22 |
A |
1070 |
1033 |
3.95 |
|
|
|
23 |
A |
1027 |
992 |
0.50 |
|
|
|
24 |
A |
956 |
923 |
8.87 |
|
|
|
25 |
A |
827 |
798 |
2.67 |
|
|
|
26 |
A |
819 |
791 |
14.64 |
|
|
|
27 |
A |
716 |
691 |
43.01 |
|
|
|
28 |
A |
642 |
619 |
57.35 |
|
|
|
29 |
A |
462 |
446 |
2.03 |
|
|
|
30 |
A |
381 |
368 |
2.24 |
|
|
|
31 |
A |
290 |
280 |
0.09 |
|
|
|
32 |
A |
242 |
234 |
0.39 |
|
|
|
33 |
A |
216 |
209 |
3.11 |
|
|
|
34 |
A |
188 |
181 |
3.96 |
|
|
|
35 |
A |
112 |
108 |
3.90 |
|
|
|
36 |
A |
92 |
89 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25132.1 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 24262.5 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 |
H |
0.122 |
|
|
|
2 |
H |
0.184 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
C |
-0.206 |
|
|
|
5 |
H |
0.179 |
|
|
|
6 |
Cl |
-0.145 |
|
|
|
7 |
C |
-0.129 |
|
|
|
8 |
C |
-0.182 |
|
|
|
9 |
H |
0.125 |
|
|
|
10 |
H |
0.129 |
|
|
|
11 |
H |
0.112 |
|
|
|
12 |
C |
-0.347 |
|
|
|
13 |
H |
0.125 |
|
|
|
14 |
Cl |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.286 |
0.660 |
0.269 |
0.768 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.392 |
3.400 |
-0.220 |
y |
3.400 |
-51.551 |
-0.194 |
z |
-0.220 |
-0.194 |
-51.034 |
|
Traceless |
| x | y | z |
x |
-7.100 |
3.400 |
-0.220 |
y |
3.400 |
3.162 |
-0.194 |
z |
-0.220 |
-0.194 |
3.938 |
|
Polar |
3z2-r2 | 7.875 |
x2-y2 | -6.841 |
xy | 3.400 |
xz | -0.220 |
yz | -0.194 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.586 |
-1.058 |
0.195 |
y |
-1.058 |
10.705 |
-0.160 |
z |
0.195 |
-0.160 |
8.218 |
<r2> (average value of r
2) Å
2
<r2> |
327.095 |
(<r2>)1/2 |
18.086 |