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 |
3223 |
3112 |
10.11 |
|
|
|
2 |
A |
3151 |
3042 |
5.90 |
|
|
|
3 |
A |
3138 |
3029 |
9.55 |
|
|
|
4 |
A |
3126 |
3018 |
14.79 |
|
|
|
5 |
A |
3110 |
3002 |
14.82 |
|
|
|
6 |
A |
3098 |
2991 |
2.22 |
|
|
|
7 |
A |
3038 |
2933 |
13.97 |
|
|
|
8 |
A |
1704 |
1645 |
2.27 |
|
|
|
9 |
A |
1498 |
1446 |
2.26 |
|
|
|
10 |
A |
1490 |
1438 |
8.76 |
|
|
|
11 |
A |
1463 |
1412 |
9.62 |
|
|
|
12 |
A |
1418 |
1369 |
7.13 |
|
|
|
13 |
A |
1341 |
1295 |
2.25 |
|
|
|
14 |
A |
1325 |
1279 |
1.45 |
|
|
|
15 |
A |
1259 |
1216 |
24.09 |
|
|
|
16 |
A |
1197 |
1155 |
13.02 |
|
|
|
17 |
A |
1106 |
1068 |
2.94 |
|
|
|
18 |
A |
1044 |
1008 |
35.43 |
|
|
|
19 |
A |
1027 |
992 |
8.05 |
|
|
|
20 |
A |
986 |
951 |
9.45 |
|
|
|
21 |
A |
964 |
931 |
43.37 |
|
|
|
22 |
A |
870 |
840 |
9.78 |
|
|
|
23 |
A |
718 |
693 |
38.53 |
|
|
|
24 |
A |
618 |
596 |
19.99 |
|
|
|
25 |
A |
454 |
438 |
9.13 |
|
|
|
26 |
A |
322 |
311 |
1.40 |
|
|
|
27 |
A |
305 |
294 |
1.99 |
|
|
|
28 |
A |
280 |
271 |
5.26 |
|
|
|
29 |
A |
251 |
243 |
0.18 |
|
|
|
30 |
A |
105 |
102 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21813.8 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 21059.0 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 |
C |
-0.080 |
|
|
|
3 |
H |
0.122 |
|
|
|
4 |
C |
-0.262 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
C |
-0.112 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
C |
-0.334 |
|
|
|
11 |
H |
0.142 |
|
|
|
12 |
Cl |
-0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.674 |
1.544 |
-0.320 |
2.300 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.182 |
-2.280 |
-0.050 |
y |
-2.280 |
-39.800 |
-0.207 |
z |
-0.050 |
-0.207 |
-36.889 |
|
Traceless |
| x | y | z |
x |
-0.838 |
-2.280 |
-0.050 |
y |
-2.280 |
-1.764 |
-0.207 |
z |
-0.050 |
-0.207 |
2.601 |
|
Polar |
3z2-r2 | 5.203 |
x2-y2 | 0.618 |
xy | -2.280 |
xz | -0.050 |
yz | -0.207 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.361 |
-0.174 |
-0.639 |
y |
-0.174 |
8.209 |
0.068 |
z |
-0.639 |
0.068 |
7.300 |
<r2> (average value of r
2) Å
2
<r2> |
175.827 |
(<r2>)1/2 |
13.260 |