Vibrational Frequencies calculated at HF/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 |
3936 |
3537 |
107.74 |
|
|
|
2 |
A |
3928 |
3530 |
106.49 |
|
|
|
3 |
A |
3774 |
3391 |
2.19 |
|
|
|
4 |
A |
3738 |
3359 |
393.21 |
|
|
|
5 |
A |
3634 |
3265 |
424.33 |
|
|
|
6 |
A |
3277 |
2945 |
78.82 |
|
|
|
7 |
A |
3216 |
2889 |
149.62 |
|
|
|
8 |
A |
1965 |
1766 |
745.82 |
|
|
|
9 |
A |
1899 |
1706 |
172.64 |
|
|
|
10 |
A |
1833 |
1647 |
24.34 |
|
|
|
11 |
A |
1816 |
1632 |
23.94 |
|
|
|
12 |
A |
1584 |
1423 |
55.51 |
|
|
|
13 |
A |
1566 |
1407 |
22.48 |
|
|
|
14 |
A |
1476 |
1326 |
41.94 |
|
|
|
15 |
A |
1444 |
1297 |
149.41 |
|
|
|
16 |
A |
1254 |
1127 |
90.28 |
|
|
|
17 |
A |
1212 |
1089 |
17.42 |
|
|
|
18 |
A |
1205 |
1082 |
0.55 |
|
|
|
19 |
A |
1196 |
1074 |
0.66 |
|
|
|
20 |
A |
1188 |
1068 |
9.20 |
|
|
|
21 |
A |
896 |
805 |
206.66 |
|
|
|
22 |
A |
863 |
776 |
30.50 |
|
|
|
23 |
A |
763 |
686 |
160.75 |
|
|
|
24 |
A |
674 |
606 |
19.01 |
|
|
|
25 |
A |
621 |
558 |
9.37 |
|
|
|
26 |
A |
484 |
435 |
145.98 |
|
|
|
27 |
A |
380 |
341 |
169.36 |
|
|
|
28 |
A |
197 |
177 |
56.16 |
|
|
|
29 |
A |
164 |
147 |
4.55 |
|
|
|
30 |
A |
153 |
138 |
2.60 |
|
|
|
31 |
A |
145 |
130 |
11.30 |
|
|
|
32 |
A |
120 |
108 |
120.79 |
|
|
|
33 |
A |
57 |
51 |
8.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25328.3 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 22757.5 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 HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.492 |
|
|
|
2 |
N |
-0.924 |
|
|
|
3 |
N |
-0.770 |
|
|
|
4 |
C |
0.512 |
|
|
|
5 |
O |
-0.606 |
|
|
|
6 |
C |
0.356 |
|
|
|
7 |
N |
-0.914 |
|
|
|
8 |
H |
0.466 |
|
|
|
9 |
H |
0.378 |
|
|
|
10 |
H |
0.143 |
|
|
|
11 |
H |
0.329 |
|
|
|
12 |
H |
0.163 |
|
|
|
13 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.120 |
1.758 |
-0.477 |
2.138 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.047 |
7.319 |
1.819 |
y |
7.319 |
-33.291 |
0.629 |
z |
1.819 |
0.629 |
-39.050 |
|
Traceless |
| x | y | z |
x |
15.123 |
7.319 |
1.819 |
y |
7.319 |
-3.242 |
0.629 |
z |
1.819 |
0.629 |
-11.881 |
|
Polar |
3z2-r2 | -23.762 |
x2-y2 | 12.244 |
xy | 7.319 |
xz | 1.819 |
yz | 0.629 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.204 |
0.574 |
0.163 |
y |
0.574 |
8.277 |
0.002 |
z |
0.163 |
0.002 |
2.869 |
<r2> (average value of r
2) Å
2
<r2> |
227.254 |
(<r2>)1/2 |
15.075 |