Vibrational Frequencies calculated at B3LYPultrafine_cp_opt/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' |
3622 |
3495 |
54.10 |
|
|
|
2 |
A' |
3572 |
3447 |
25.34 |
|
|
|
3 |
A' |
3401 |
3282 |
1.11 |
|
|
|
4 |
A' |
3149 |
3038 |
906.84 |
|
|
|
5 |
A' |
3032 |
2926 |
128.34 |
|
|
|
6 |
A' |
2944 |
2841 |
174.06 |
|
|
|
7 |
A' |
2763 |
2666 |
1260.80 |
|
|
|
8 |
A' |
1793 |
1730 |
158.12 |
|
|
|
9 |
A' |
1757 |
1696 |
310.60 |
|
|
|
10 |
A' |
1711 |
1651 |
27.91 |
|
|
|
11 |
A' |
1662 |
1603 |
0.52 |
|
|
|
12 |
A' |
1443 |
1392 |
32.58 |
|
|
|
13 |
A' |
1414 |
1364 |
54.03 |
|
|
|
14 |
A' |
1389 |
1340 |
22.19 |
|
|
|
15 |
A' |
1351 |
1304 |
73.33 |
|
|
|
16 |
A' |
1167 |
1126 |
82.75 |
|
|
|
17 |
A' |
1140 |
1100 |
19.80 |
|
|
|
18 |
A' |
1130 |
1090 |
3.40 |
|
|
|
19 |
A' |
679 |
655 |
9.26 |
|
|
|
20 |
A' |
605 |
584 |
6.28 |
|
|
|
21 |
A' |
283 |
273 |
91.87 |
|
|
|
22 |
A' |
208 |
201 |
2.09 |
|
|
|
23 |
A' |
177 |
171 |
1.84 |
|
|
|
24 |
A" |
1145 |
1105 |
193.01 |
|
|
|
25 |
A" |
1087 |
1049 |
5.74 |
|
|
|
26 |
A" |
1058 |
1021 |
101.29 |
|
|
|
27 |
A" |
951 |
918 |
134.91 |
|
|
|
28 |
A" |
772 |
745 |
119.25 |
|
|
|
29 |
A" |
596 |
575 |
107.11 |
|
|
|
30 |
A" |
459 |
443 |
71.66 |
|
|
|
31 |
A" |
250 |
241 |
2.07 |
|
|
|
32 |
A" |
183 |
177 |
65.76 |
|
|
|
33 |
A" |
74 |
71 |
14.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23481.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 22660.1 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 B3LYPultrafine_cp_opt/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
N |
0.000 |
|
|
|
3 |
N |
-0.595 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
O |
0.000 |
|
|
|
6 |
C |
0.295 |
|
|
|
7 |
N |
-0.728 |
|
|
|
8 |
H |
0.315 |
|
|
|
9 |
H |
0.000 |
|
|
|
10 |
H |
0.000 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
H |
0.167 |
|
|
|
13 |
H |
0.306 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.056 |
1.098 |
0.000 |
2.331 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.447 |
-7.319 |
0.000 |
y |
-7.319 |
-27.278 |
0.000 |
z |
0.000 |
0.000 |
-38.388 |
|
Traceless |
| x | y | z |
x |
4.386 |
-7.319 |
0.000 |
y |
-7.319 |
6.140 |
0.000 |
z |
0.000 |
0.000 |
-10.526 |
|
Polar |
3z2-r2 | -21.052 |
x2-y2 | -1.170 |
xy | -7.319 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.385 |
-0.486 |
0.000 |
y |
-0.486 |
5.072 |
0.000 |
z |
0.000 |
0.000 |
1.011 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |