Vibrational Frequencies calculated at SVWN/6-311G**
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 |
3639 |
3601 |
47.21 |
|
|
|
2 |
A |
3504 |
3468 |
34.75 |
|
|
|
3 |
A |
3152 |
3119 |
6.40 |
|
|
|
4 |
A |
3079 |
3047 |
6.29 |
|
|
|
5 |
A |
3063 |
3032 |
2.67 |
|
|
|
6 |
A |
3034 |
3002 |
4.09 |
|
|
|
7 |
A |
2969 |
2938 |
8.06 |
|
|
|
8 |
A |
1762 |
1743 |
251.41 |
|
|
|
9 |
A |
1680 |
1662 |
35.47 |
|
|
|
10 |
A |
1533 |
1518 |
164.28 |
|
|
|
11 |
A |
1415 |
1400 |
37.27 |
|
|
|
12 |
A |
1384 |
1370 |
34.69 |
|
|
|
13 |
A |
1383 |
1368 |
12.40 |
|
|
|
14 |
A |
1366 |
1352 |
3.48 |
|
|
|
15 |
A |
1319 |
1306 |
43.91 |
|
|
|
16 |
A |
1214 |
1202 |
19.12 |
|
|
|
17 |
A |
1054 |
1043 |
0.64 |
|
|
|
18 |
A |
1018 |
1008 |
2.35 |
|
|
|
19 |
A |
970 |
960 |
6.96 |
|
|
|
20 |
A |
934 |
924 |
3.84 |
|
|
|
21 |
A |
893 |
883 |
38.92 |
|
|
|
22 |
A |
807 |
799 |
17.02 |
|
|
|
23 |
A |
744 |
736 |
3.69 |
|
|
|
24 |
A |
659 |
652 |
8.31 |
|
|
|
25 |
A |
579 |
573 |
5.88 |
|
|
|
26 |
A |
558 |
552 |
6.28 |
|
|
|
27 |
A |
489 |
483 |
3.52 |
|
|
|
28 |
A |
368 |
365 |
32.46 |
|
|
|
29 |
A |
335 |
331 |
144.77 |
|
|
|
30 |
A |
313 |
310 |
9.53 |
|
|
|
31 |
A |
265 |
262 |
20.72 |
|
|
|
32 |
A |
158 |
157 |
0.48 |
|
|
|
33 |
A |
83 |
82 |
4.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22860.6 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22622.9 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.468 |
|
|
|
2 |
H |
0.250 |
|
|
|
3 |
H |
0.245 |
|
|
|
4 |
C |
-0.379 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.184 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
C |
-0.212 |
|
|
|
9 |
H |
0.129 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
C |
0.333 |
|
|
|
12 |
O |
-0.316 |
|
|
|
13 |
C |
-0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.067 |
3.028 |
1.299 |
3.295 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.928 |
-4.701 |
-1.911 |
y |
-4.701 |
-37.087 |
-0.298 |
z |
-1.911 |
-0.298 |
-37.796 |
|
Traceless |
| x | y | z |
x |
6.513 |
-4.701 |
-1.911 |
y |
-4.701 |
-2.725 |
-0.298 |
z |
-1.911 |
-0.298 |
-3.788 |
|
Polar |
3z2-r2 | -7.577 |
x2-y2 | 6.159 |
xy | -4.701 |
xz | -1.911 |
yz | -0.298 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.253 |
0.215 |
-0.197 |
y |
0.215 |
10.214 |
-0.224 |
z |
-0.197 |
-0.224 |
5.199 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |