Vibrational Frequencies calculated at B3PW91/3-21G
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 |
3193 |
3069 |
2.67 |
|
|
|
2 |
A |
3102 |
2982 |
30.43 |
|
|
|
3 |
A |
3091 |
2972 |
29.05 |
|
|
|
4 |
A |
3077 |
2957 |
4.74 |
|
|
|
5 |
A |
1713 |
1647 |
95.22 |
|
|
|
6 |
A |
1565 |
1504 |
1.42 |
|
|
|
7 |
A |
1541 |
1481 |
2.80 |
|
|
|
8 |
A |
1530 |
1470 |
14.02 |
|
|
|
9 |
A |
1451 |
1394 |
23.75 |
|
|
|
10 |
A |
1365 |
1312 |
14.33 |
|
|
|
11 |
A |
1324 |
1273 |
1.53 |
|
|
|
12 |
A |
1239 |
1191 |
111.03 |
|
|
|
13 |
A |
1086 |
1044 |
1.00 |
|
|
|
14 |
A |
965 |
927 |
49.61 |
|
|
|
15 |
A |
931 |
895 |
1.60 |
|
|
|
16 |
A |
904 |
869 |
44.61 |
|
|
|
17 |
A |
873 |
840 |
17.12 |
|
|
|
18 |
A |
745 |
716 |
9.91 |
|
|
|
19 |
A |
656 |
631 |
3.29 |
|
|
|
20 |
A |
328 |
315 |
5.99 |
|
|
|
21 |
A |
3162 |
3039 |
33.17 |
|
|
|
22 |
A |
3135 |
3014 |
4.64 |
|
|
|
23 |
A |
3133 |
3011 |
1.39 |
|
|
|
24 |
A |
1536 |
1476 |
12.52 |
|
|
|
25 |
A |
1276 |
1227 |
0.12 |
|
|
|
26 |
A |
1205 |
1158 |
0.13 |
|
|
|
27 |
A |
1113 |
1070 |
4.77 |
|
|
|
28 |
A |
1090 |
1048 |
2.39 |
|
|
|
29 |
A |
832 |
800 |
0.01 |
|
|
|
30 |
A |
576 |
554 |
4.53 |
|
|
|
31 |
A |
236 |
227 |
14.51 |
|
|
|
32 |
A |
138 |
133 |
1.81 |
|
|
|
33 |
A |
119 |
115 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24114.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23178.7 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.674 |
|
|
|
2 |
C |
-0.228 |
|
|
|
3 |
C |
-0.352 |
|
|
|
4 |
N |
-0.487 |
|
|
|
5 |
O |
-0.487 |
|
|
|
6 |
C |
0.523 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.235 |
|
|
|
9 |
H |
0.243 |
|
|
|
10 |
H |
0.243 |
|
|
|
11 |
H |
0.248 |
|
|
|
12 |
H |
0.248 |
|
|
|
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 |
|
0.708 |
-1.112 |
0.000 |
1.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.080 |
2.204 |
0.000 |
y |
2.204 |
-28.503 |
0.000 |
z |
0.000 |
0.000 |
-35.112 |
|
Traceless |
| x | y | z |
x |
-9.273 |
2.204 |
0.000 |
y |
2.204 |
9.593 |
0.000 |
z |
0.000 |
0.000 |
-0.320 |
|
Polar |
3z2-r2 | -0.641 |
x2-y2 | -12.577 |
xy | 2.204 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
151.352 |
(<r2>)1/2 |
12.303 |