Vibrational Frequencies calculated at B3LYP/CEP-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 |
A |
3154 |
3055 |
62.57 |
|
|
|
2 |
A |
3141 |
3042 |
59.13 |
|
|
|
3 |
A |
3128 |
3029 |
58.81 |
|
|
|
4 |
A |
3118 |
3019 |
53.27 |
|
|
|
5 |
A |
3112 |
3013 |
7.80 |
|
|
|
6 |
A |
3084 |
2987 |
5.76 |
|
|
|
7 |
A |
3038 |
2942 |
29.49 |
|
|
|
8 |
A |
3037 |
2941 |
55.77 |
|
|
|
9 |
A |
3020 |
2925 |
34.59 |
|
|
|
10 |
A |
1519 |
1471 |
11.06 |
|
|
|
11 |
A |
1509 |
1462 |
16.14 |
|
|
|
12 |
A |
1508 |
1460 |
1.67 |
|
|
|
13 |
A |
1494 |
1447 |
11.79 |
|
|
|
14 |
A |
1484 |
1437 |
2.01 |
|
|
|
15 |
A |
1429 |
1384 |
18.95 |
|
|
|
16 |
A |
1427 |
1382 |
0.13 |
|
|
|
17 |
A |
1392 |
1348 |
1.62 |
|
|
|
18 |
A |
1322 |
1280 |
8.27 |
|
|
|
19 |
A |
1307 |
1266 |
16.30 |
|
|
|
20 |
A |
1242 |
1203 |
21.70 |
|
|
|
21 |
A |
1183 |
1145 |
11.88 |
|
|
|
22 |
A |
1135 |
1099 |
2.45 |
|
|
|
23 |
A |
1090 |
1055 |
3.54 |
|
|
|
24 |
A |
1040 |
1007 |
0.82 |
|
|
|
25 |
A |
1013 |
981 |
16.90 |
|
|
|
26 |
A |
978 |
947 |
12.52 |
|
|
|
27 |
A |
844 |
818 |
8.46 |
|
|
|
28 |
A |
792 |
767 |
19.65 |
|
|
|
29 |
A |
548 |
531 |
34.84 |
|
|
|
30 |
A |
447 |
433 |
2.58 |
|
|
|
31 |
A |
364 |
352 |
4.68 |
|
|
|
32 |
A |
309 |
300 |
2.13 |
|
|
|
33 |
A |
234 |
227 |
0.36 |
|
|
|
34 |
A |
222 |
215 |
0.22 |
|
|
|
35 |
A |
204 |
198 |
1.45 |
|
|
|
36 |
A |
106 |
102 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26987.0 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 26134.2 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.341 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
H |
0.191 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
C |
-0.329 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
Cl |
-0.155 |
|
|
|
8 |
C |
-0.157 |
|
|
|
9 |
H |
0.112 |
|
|
|
10 |
H |
0.154 |
|
|
|
11 |
C |
-0.408 |
|
|
|
12 |
H |
0.126 |
|
|
|
13 |
H |
0.158 |
|
|
|
14 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.465 |
-2.964 |
0.520 |
3.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.418 |
-1.997 |
0.556 |
y |
-1.997 |
-42.547 |
-0.039 |
z |
0.556 |
-0.039 |
-38.050 |
|
Traceless |
| x | y | z |
x |
1.880 |
-1.997 |
0.556 |
y |
-1.997 |
-4.313 |
-0.039 |
z |
0.556 |
-0.039 |
2.433 |
|
Polar |
3z2-r2 | 4.866 |
x2-y2 | 4.129 |
xy | -1.997 |
xz | 0.556 |
yz | -0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.840 |
0.162 |
-0.105 |
y |
0.162 |
9.215 |
-0.517 |
z |
-0.105 |
-0.517 |
6.001 |
<r2> (average value of r
2) Å
2
<r2> |
139.692 |
(<r2>)1/2 |
11.819 |