Vibrational Frequencies calculated at B2PLYP/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 |
3665 |
3665 |
17.13 |
|
|
|
2 |
A |
3193 |
3193 |
0.95 |
|
|
|
3 |
A |
3119 |
3119 |
0.02 |
|
|
|
4 |
A |
3060 |
3060 |
1.79 |
|
|
|
5 |
A |
1703 |
1703 |
149.26 |
|
|
|
6 |
A |
1590 |
1590 |
40.91 |
|
|
|
7 |
A |
1568 |
1568 |
0.00 |
|
|
|
8 |
A |
1542 |
1542 |
12.17 |
|
|
|
9 |
A |
1492 |
1492 |
59.61 |
|
|
|
10 |
A |
1209 |
1209 |
0.75 |
|
|
|
11 |
A |
1199 |
1199 |
17.24 |
|
|
|
12 |
A |
1190 |
1190 |
0.00 |
|
|
|
13 |
A |
925 |
925 |
6.09 |
|
|
|
14 |
A |
505 |
505 |
1.24 |
|
|
|
15 |
A |
284 |
284 |
0.03 |
|
|
|
16 |
A |
241 |
241 |
1.73 |
|
|
|
17 |
A |
163 |
163 |
0.00 |
|
|
|
18 |
A |
59 |
59 |
0.00 |
|
|
|
19 |
B |
3657 |
3657 |
8.37 |
|
|
|
20 |
B |
3193 |
3193 |
0.36 |
|
|
|
21 |
B |
3119 |
3119 |
98.18 |
|
|
|
22 |
B |
3059 |
3059 |
147.33 |
|
|
|
23 |
B |
1620 |
1620 |
266.55 |
|
|
|
24 |
B |
1569 |
1569 |
18.20 |
|
|
|
25 |
B |
1557 |
1557 |
179.69 |
|
|
|
26 |
B |
1502 |
1502 |
5.12 |
|
|
|
27 |
B |
1299 |
1299 |
292.67 |
|
|
|
28 |
B |
1196 |
1196 |
3.03 |
|
|
|
29 |
B |
1186 |
1186 |
45.31 |
|
|
|
30 |
B |
1053 |
1053 |
1.66 |
|
|
|
31 |
B |
734 |
734 |
39.02 |
|
|
|
32 |
B |
703 |
703 |
4.47 |
|
|
|
33 |
B |
532 |
532 |
327.57 |
|
|
|
34 |
B |
368 |
368 |
30.62 |
|
|
|
35 |
B |
125 |
125 |
16.34 |
|
|
|
36 |
B |
89 |
89 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26632.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26632.8 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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.763 |
|
|
|
2 |
O |
-0.510 |
|
|
|
3 |
N |
-0.701 |
|
|
|
4 |
N |
-0.701 |
|
|
|
5 |
C |
-0.231 |
|
|
|
6 |
C |
-0.231 |
|
|
|
7 |
H |
0.310 |
|
|
|
8 |
H |
0.310 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.207 |
|
|
|
12 |
H |
0.207 |
|
|
|
13 |
H |
0.145 |
|
|
|
14 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.217 |
4.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.554 |
0.019 |
0.000 |
y |
0.019 |
-29.788 |
0.000 |
z |
0.000 |
0.000 |
-36.927 |
|
Traceless |
| x | y | z |
x |
-5.196 |
0.019 |
0.000 |
y |
0.019 |
7.952 |
0.000 |
z |
0.000 |
0.000 |
-2.756 |
|
Polar |
3z2-r2 | -5.513 |
x2-y2 | -8.766 |
xy | 0.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.504 |
0.001 |
0.000 |
y |
0.001 |
9.495 |
0.000 |
z |
0.000 |
0.000 |
6.955 |
<r2> (average value of r
2) Å
2
<r2> |
197.159 |
(<r2>)1/2 |
14.041 |