Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3887 |
3737 |
42.54 |
|
|
|
2 |
A |
3879 |
3729 |
30.99 |
|
|
|
3 |
A |
3791 |
3645 |
49.58 |
|
|
|
4 |
A |
3068 |
2950 |
36.38 |
|
|
|
5 |
A |
3066 |
2947 |
54.01 |
|
|
|
6 |
A |
3038 |
2921 |
30.54 |
|
|
|
7 |
A |
3011 |
2895 |
34.48 |
|
|
|
8 |
A |
2998 |
2882 |
50.12 |
|
|
|
9 |
A |
1514 |
1455 |
7.40 |
|
|
|
10 |
A |
1501 |
1443 |
11.35 |
|
|
|
11 |
A |
1454 |
1398 |
2.01 |
|
|
|
12 |
A |
1447 |
1391 |
37.73 |
|
|
|
13 |
A |
1421 |
1366 |
36.61 |
|
|
|
14 |
A |
1363 |
1311 |
5.38 |
|
|
|
15 |
A |
1329 |
1278 |
39.45 |
|
|
|
16 |
A |
1276 |
1227 |
19.90 |
|
|
|
17 |
A |
1247 |
1199 |
11.09 |
|
|
|
18 |
A |
1220 |
1173 |
0.65 |
|
|
|
19 |
A |
1197 |
1151 |
29.95 |
|
|
|
20 |
A |
1146 |
1102 |
40.59 |
|
|
|
21 |
A |
1110 |
1067 |
73.68 |
|
|
|
22 |
A |
1099 |
1056 |
81.60 |
|
|
|
23 |
A |
1071 |
1029 |
79.29 |
|
|
|
24 |
A |
1003 |
964 |
15.40 |
|
|
|
25 |
A |
942 |
905 |
8.35 |
|
|
|
26 |
A |
830 |
798 |
11.87 |
|
|
|
27 |
A |
651 |
626 |
24.50 |
|
|
|
28 |
A |
483 |
464 |
6.46 |
|
|
|
29 |
A |
463 |
446 |
102.81 |
|
|
|
30 |
A |
398 |
383 |
3.84 |
|
|
|
31 |
A |
276 |
265 |
4.52 |
|
|
|
32 |
A |
252 |
242 |
18.29 |
|
|
|
33 |
A |
220 |
212 |
99.38 |
|
|
|
34 |
A |
212 |
204 |
73.64 |
|
|
|
35 |
A |
161 |
155 |
22.33 |
|
|
|
36 |
A |
97 |
93 |
2.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26058.9 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 25053.1 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.119 |
|
|
|
2 |
H |
0.138 |
|
|
|
3 |
C |
-0.139 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
C |
0.103 |
|
|
|
6 |
H |
0.118 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
C |
-0.127 |
|
|
|
9 |
H |
0.307 |
|
|
|
10 |
O |
-0.450 |
|
|
|
11 |
H |
0.313 |
|
|
|
12 |
O |
-0.461 |
|
|
|
13 |
H |
0.306 |
|
|
|
14 |
O |
-0.467 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.362 |
-2.007 |
-0.663 |
2.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.868 |
3.687 |
-3.045 |
y |
3.687 |
-37.549 |
-0.243 |
z |
-3.045 |
-0.243 |
-35.175 |
|
Traceless |
| x | y | z |
x |
7.494 |
3.687 |
-3.045 |
y |
3.687 |
-5.528 |
-0.243 |
z |
-3.045 |
-0.243 |
-1.967 |
|
Polar |
3z2-r2 | -3.933 |
x2-y2 | 8.681 |
xy | 3.687 |
xz | -3.045 |
yz | -0.243 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.385 |
0.130 |
-0.020 |
y |
0.130 |
6.596 |
-0.129 |
z |
-0.020 |
-0.129 |
6.311 |
<r2> (average value of r
2) Å
2
<r2> |
173.198 |
(<r2>)1/2 |
13.160 |