Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
3303 |
3129 |
2.95 |
|
|
|
2 |
A |
3215 |
3045 |
0.32 |
|
|
|
3 |
A |
3171 |
3003 |
21.52 |
|
|
|
4 |
A |
3152 |
2986 |
7.70 |
|
|
|
5 |
A |
3142 |
2977 |
24.89 |
|
|
|
6 |
A |
3113 |
2949 |
7.76 |
|
|
|
7 |
A |
3067 |
2905 |
34.28 |
|
|
|
8 |
A |
3043 |
2883 |
6.37 |
|
|
|
9 |
A |
1763 |
1670 |
94.54 |
|
|
|
10 |
A |
1587 |
1503 |
12.14 |
|
|
|
11 |
A |
1573 |
1490 |
12.84 |
|
|
|
12 |
A |
1553 |
1471 |
13.53 |
|
|
|
13 |
A |
1546 |
1464 |
11.02 |
|
|
|
14 |
A |
1521 |
1441 |
0.29 |
|
|
|
15 |
A |
1478 |
1400 |
3.11 |
|
|
|
16 |
A |
1463 |
1386 |
19.28 |
|
|
|
17 |
A |
1321 |
1252 |
158.51 |
|
|
|
18 |
A |
1207 |
1144 |
8.27 |
|
|
|
19 |
A |
1179 |
1117 |
3.68 |
|
|
|
20 |
A |
1125 |
1066 |
80.73 |
|
|
|
21 |
A |
1108 |
1050 |
8.23 |
|
|
|
22 |
A |
1060 |
1004 |
1.97 |
|
|
|
23 |
A |
959 |
909 |
77.86 |
|
|
|
24 |
A |
941 |
891 |
3.69 |
|
|
|
25 |
A |
803 |
761 |
8.15 |
|
|
|
26 |
A |
781 |
739 |
2.50 |
|
|
|
27 |
A |
543 |
515 |
6.50 |
|
|
|
28 |
A |
477 |
452 |
5.13 |
|
|
|
29 |
A |
427 |
404 |
0.70 |
|
|
|
30 |
A |
312 |
295 |
1.78 |
|
|
|
31 |
A |
248 |
235 |
1.63 |
|
|
|
32 |
A |
223 |
211 |
1.31 |
|
|
|
33 |
A |
81 |
77 |
9.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25243.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 23910.6 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.326 |
|
|
|
2 |
H |
0.194 |
|
|
|
3 |
H |
0.225 |
|
|
|
4 |
H |
0.192 |
|
|
|
5 |
O |
-0.546 |
|
|
|
6 |
C |
-0.628 |
|
|
|
7 |
H |
0.211 |
|
|
|
8 |
H |
0.220 |
|
|
|
9 |
H |
0.217 |
|
|
|
10 |
C |
0.272 |
|
|
|
11 |
C |
-0.428 |
|
|
|
12 |
H |
0.188 |
|
|
|
13 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.843 |
1.765 |
0.777 |
2.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.374 |
0.295 |
0.515 |
y |
0.295 |
-31.566 |
-0.680 |
z |
0.515 |
-0.680 |
-33.548 |
|
Traceless |
| x | y | z |
x |
5.183 |
0.295 |
0.515 |
y |
0.295 |
-1.105 |
-0.680 |
z |
0.515 |
-0.680 |
-4.078 |
|
Polar |
3z2-r2 | -8.156 |
x2-y2 | 4.192 |
xy | 0.295 |
xz | 0.515 |
yz | -0.680 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.446 |
0.994 |
-0.322 |
y |
0.994 |
6.496 |
-0.141 |
z |
-0.322 |
-0.141 |
3.956 |
<r2> (average value of r
2) Å
2
<r2> |
130.145 |
(<r2>)1/2 |
11.408 |