Vibrational Frequencies calculated at MP2/6-31+G**
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 |
3775 |
3551 |
107.71 |
|
|
|
2 |
A |
3759 |
3536 |
95.87 |
|
|
|
3 |
A |
3609 |
3394 |
9.58 |
|
|
|
4 |
A |
3481 |
3274 |
611.82 |
|
|
|
5 |
A |
3315 |
3118 |
627.24 |
|
|
|
6 |
A |
3164 |
2976 |
69.51 |
|
|
|
7 |
A |
3092 |
2908 |
141.36 |
|
|
|
8 |
A |
1792 |
1686 |
607.04 |
|
|
|
9 |
A |
1760 |
1656 |
98.96 |
|
|
|
10 |
A |
1687 |
1587 |
10.15 |
|
|
|
11 |
A |
1673 |
1574 |
6.38 |
|
|
|
12 |
A |
1445 |
1359 |
46.06 |
|
|
|
13 |
A |
1444 |
1358 |
1.81 |
|
|
|
14 |
A |
1395 |
1313 |
35.21 |
|
|
|
15 |
A |
1366 |
1285 |
101.09 |
|
|
|
16 |
A |
1170 |
1100 |
75.72 |
|
|
|
17 |
A |
1136 |
1069 |
4.53 |
|
|
|
18 |
A |
1119 |
1053 |
3.11 |
|
|
|
19 |
A |
1065 |
1002 |
17.73 |
|
|
|
20 |
A |
1050 |
987 |
1.15 |
|
|
|
21 |
A |
858 |
807 |
72.87 |
|
|
|
22 |
A |
793 |
746 |
27.90 |
|
|
|
23 |
A |
746 |
702 |
171.08 |
|
|
|
24 |
A |
630 |
593 |
9.87 |
|
|
|
25 |
A |
580 |
545 |
7.97 |
|
|
|
26 |
A |
466 |
438 |
94.83 |
|
|
|
27 |
A |
436 |
410 |
158.63 |
|
|
|
28 |
A |
214 |
201 |
70.41 |
|
|
|
29 |
A |
172 |
162 |
3.40 |
|
|
|
30 |
A |
157 |
148 |
3.86 |
|
|
|
31 |
A |
144 |
136 |
8.81 |
|
|
|
32 |
A |
113 |
106 |
63.61 |
|
|
|
33 |
A |
44 |
42 |
21.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23826.2 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 22411.0 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 MP2/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.469 |
|
|
|
2 |
N |
-0.695 |
|
|
|
3 |
N |
-0.756 |
|
|
|
4 |
C |
0.493 |
|
|
|
5 |
O |
-0.695 |
|
|
|
6 |
C |
0.264 |
|
|
|
7 |
N |
-0.683 |
|
|
|
8 |
H |
0.441 |
|
|
|
9 |
H |
0.321 |
|
|
|
10 |
H |
0.123 |
|
|
|
11 |
H |
0.274 |
|
|
|
12 |
H |
0.136 |
|
|
|
13 |
H |
0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.034 |
1.965 |
0.809 |
2.363 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.075 |
-7.583 |
2.921 |
y |
-7.583 |
-35.027 |
-0.992 |
z |
2.921 |
-0.992 |
-40.591 |
|
Traceless |
| x | y | z |
x |
16.734 |
-7.583 |
2.921 |
y |
-7.583 |
-4.194 |
-0.992 |
z |
2.921 |
-0.992 |
-12.540 |
|
Polar |
3z2-r2 | -25.081 |
x2-y2 | 13.952 |
xy | -7.583 |
xz | 2.921 |
yz | -0.992 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.853 |
-0.572 |
0.202 |
y |
-0.572 |
10.500 |
0.043 |
z |
0.202 |
0.043 |
5.449 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |