Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3237 |
3090 |
4.82 |
|
|
|
2 |
A' |
3198 |
3053 |
8.13 |
|
|
|
3 |
A' |
3112 |
2971 |
39.17 |
|
|
|
4 |
A' |
3030 |
2893 |
3.22 |
|
|
|
5 |
A' |
1826 |
1744 |
252.03 |
|
|
|
6 |
A' |
1753 |
1674 |
91.96 |
|
|
|
7 |
A' |
1704 |
1627 |
41.48 |
|
|
|
8 |
A' |
1434 |
1369 |
0.85 |
|
|
|
9 |
A' |
1418 |
1354 |
51.41 |
|
|
|
10 |
A' |
1416 |
1352 |
36.68 |
|
|
|
11 |
A' |
1376 |
1314 |
3.15 |
|
|
|
12 |
A' |
1237 |
1181 |
63.24 |
|
|
|
13 |
A' |
1147 |
1095 |
23.76 |
|
|
|
14 |
A' |
1006 |
960 |
2.71 |
|
|
|
15 |
A' |
956 |
913 |
16.29 |
|
|
|
16 |
A' |
905 |
864 |
6.46 |
|
|
|
17 |
A' |
793 |
757 |
6.77 |
|
|
|
18 |
A' |
589 |
563 |
0.30 |
|
|
|
19 |
A' |
544 |
519 |
2.34 |
|
|
|
20 |
A' |
465 |
444 |
3.42 |
|
|
|
21 |
A" |
3055 |
2917 |
2.57 |
|
|
|
22 |
A" |
1197 |
1143 |
0.01 |
|
|
|
23 |
A" |
1031 |
985 |
2.09 |
|
|
|
24 |
A" |
998 |
952 |
6.36 |
|
|
|
25 |
A" |
870 |
831 |
23.35 |
|
|
|
26 |
A" |
794 |
758 |
16.30 |
|
|
|
27 |
A" |
601 |
574 |
5.13 |
|
|
|
28 |
A" |
368 |
351 |
1.39 |
|
|
|
29 |
A" |
302 |
288 |
4.00 |
|
|
|
30 |
A" |
63 |
60 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20211.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19298.0 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.409 |
|
|
|
2 |
C |
0.515 |
|
|
|
3 |
C |
-0.120 |
|
|
|
4 |
C |
-0.091 |
|
|
|
5 |
C |
-0.319 |
|
|
|
6 |
C |
0.113 |
|
|
|
7 |
O |
-0.444 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.135 |
|
|
|
12 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.463 |
-5.491 |
0.000 |
5.683 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.289 |
2.842 |
0.000 |
y |
2.842 |
-42.412 |
0.000 |
z |
0.000 |
0.000 |
-39.500 |
|
Traceless |
| x | y | z |
x |
2.667 |
2.842 |
0.000 |
y |
2.842 |
-3.518 |
0.000 |
z |
0.000 |
0.000 |
0.851 |
|
Polar |
3z2-r2 | 1.702 |
x2-y2 | 4.123 |
xy | 2.842 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.137 |
0.418 |
0.000 |
y |
0.418 |
12.526 |
0.000 |
z |
0.000 |
0.000 |
4.252 |
<r2> (average value of r
2) Å
2
<r2> |
177.755 |
(<r2>)1/2 |
13.332 |