Vibrational Frequencies calculated at PBE1PBE/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' |
3258 |
3129 |
5.78 |
|
|
|
2 |
A' |
3250 |
3121 |
3.42 |
|
|
|
3 |
A' |
3239 |
3110 |
3.75 |
|
|
|
4 |
A' |
3231 |
3103 |
4.32 |
|
|
|
5 |
A' |
3219 |
3092 |
0.33 |
|
|
|
6 |
A' |
1651 |
1585 |
6.02 |
|
|
|
7 |
A' |
1642 |
1577 |
9.51 |
|
|
|
8 |
A' |
1535 |
1475 |
7.34 |
|
|
|
9 |
A' |
1519 |
1459 |
16.18 |
|
|
|
10 |
A' |
1387 |
1332 |
13.68 |
|
|
|
11 |
A' |
1374 |
1319 |
16.96 |
|
|
|
12 |
A' |
1356 |
1302 |
55.42 |
|
|
|
13 |
A' |
1231 |
1183 |
0.87 |
|
|
|
14 |
A' |
1230 |
1181 |
1.58 |
|
|
|
15 |
A' |
1133 |
1088 |
126.90 |
|
|
|
16 |
A' |
1116 |
1071 |
12.08 |
|
|
|
17 |
A' |
1056 |
1014 |
9.43 |
|
|
|
18 |
A' |
1041 |
1000 |
0.29 |
|
|
|
19 |
A' |
818 |
786 |
34.60 |
|
|
|
20 |
A' |
682 |
655 |
12.65 |
|
|
|
21 |
A' |
650 |
624 |
0.02 |
|
|
|
22 |
A' |
457 |
439 |
0.42 |
|
|
|
23 |
A' |
262 |
252 |
2.76 |
|
|
|
24 |
A" |
1082 |
1039 |
2.67 |
|
|
|
25 |
A" |
1058 |
1016 |
0.00 |
|
|
|
26 |
A" |
1013 |
973 |
7.61 |
|
|
|
27 |
A" |
904 |
868 |
0.00 |
|
|
|
28 |
A" |
817 |
785 |
50.66 |
|
|
|
29 |
A" |
735 |
706 |
60.31 |
|
|
|
30 |
A" |
499 |
479 |
4.69 |
|
|
|
31 |
A" |
436 |
419 |
0.03 |
|
|
|
32 |
A" |
261 |
251 |
0.06 |
|
|
|
33 |
A" |
137 |
132 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21638.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 20781.6 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.147 |
|
|
|
2 |
C |
-0.178 |
|
|
|
3 |
C |
-0.229 |
|
|
|
4 |
C |
-0.203 |
|
|
|
5 |
C |
-0.228 |
|
|
|
6 |
C |
-0.172 |
|
|
|
7 |
N |
-0.093 |
|
|
|
8 |
O |
-0.272 |
|
|
|
9 |
H |
0.256 |
|
|
|
10 |
H |
0.240 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
H |
0.239 |
|
|
|
13 |
H |
0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.336 |
-3.509 |
0.000 |
3.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.088 |
2.676 |
0.000 |
y |
2.676 |
-47.326 |
0.000 |
z |
0.000 |
0.000 |
-48.380 |
|
Traceless |
| x | y | z |
x |
6.766 |
2.676 |
0.000 |
y |
2.676 |
-2.593 |
0.000 |
z |
0.000 |
0.000 |
-4.173 |
|
Polar |
3z2-r2 | -8.346 |
x2-y2 | 6.239 |
xy | 2.676 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.521 |
-1.755 |
0.000 |
y |
-1.755 |
13.379 |
0.000 |
z |
0.000 |
0.000 |
2.750 |
<r2> (average value of r
2) Å
2
<r2> |
249.390 |
(<r2>)1/2 |
15.792 |