Vibrational Frequencies calculated at SVWN/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 |
3659 |
3600 |
44.31 |
|
|
|
2 |
A |
3517 |
3460 |
33.00 |
|
|
|
3 |
A |
3177 |
3125 |
6.83 |
|
|
|
4 |
A |
3104 |
3053 |
5.36 |
|
|
|
5 |
A |
3086 |
3035 |
2.30 |
|
|
|
6 |
A |
3059 |
3009 |
4.14 |
|
|
|
7 |
A |
2987 |
2939 |
8.07 |
|
|
|
8 |
A |
1781 |
1752 |
215.38 |
|
|
|
9 |
A |
1697 |
1669 |
30.09 |
|
|
|
10 |
A |
1540 |
1515 |
169.31 |
|
|
|
11 |
A |
1431 |
1407 |
30.89 |
|
|
|
12 |
A |
1399 |
1376 |
11.85 |
|
|
|
13 |
A |
1398 |
1375 |
28.40 |
|
|
|
14 |
A |
1381 |
1358 |
3.31 |
|
|
|
15 |
A |
1330 |
1308 |
37.56 |
|
|
|
16 |
A |
1221 |
1201 |
19.54 |
|
|
|
17 |
A |
1054 |
1036 |
1.04 |
|
|
|
18 |
A |
1023 |
1007 |
3.60 |
|
|
|
19 |
A |
974 |
958 |
7.52 |
|
|
|
20 |
A |
940 |
924 |
3.59 |
|
|
|
21 |
A |
892 |
877 |
36.37 |
|
|
|
22 |
A |
803 |
790 |
15.85 |
|
|
|
23 |
A |
748 |
736 |
3.46 |
|
|
|
24 |
A |
656 |
645 |
11.15 |
|
|
|
25 |
A |
577 |
567 |
9.70 |
|
|
|
26 |
A |
556 |
547 |
4.93 |
|
|
|
27 |
A |
485 |
477 |
4.87 |
|
|
|
28 |
A |
370 |
364 |
65.22 |
|
|
|
29 |
A |
341 |
336 |
124.20 |
|
|
|
30 |
A |
314 |
309 |
10.50 |
|
|
|
31 |
A |
264 |
260 |
20.35 |
|
|
|
32 |
A |
155 |
152 |
0.51 |
|
|
|
33 |
A |
84 |
83 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22999.6 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 22624.7 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.621 |
|
|
|
2 |
H |
0.299 |
|
|
|
3 |
H |
0.285 |
|
|
|
4 |
C |
-0.486 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
C |
-0.350 |
|
|
|
9 |
H |
0.120 |
|
|
|
10 |
H |
0.130 |
|
|
|
11 |
C |
0.441 |
|
|
|
12 |
O |
-0.443 |
|
|
|
13 |
C |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.062 |
2.929 |
1.346 |
3.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.404 |
-4.517 |
-1.977 |
y |
-4.517 |
-36.461 |
-0.020 |
z |
-1.977 |
-0.020 |
-36.893 |
|
Traceless |
| x | y | z |
x |
6.273 |
-4.517 |
-1.977 |
y |
-4.517 |
-2.812 |
-0.020 |
z |
-1.977 |
-0.020 |
-3.461 |
|
Polar |
3z2-r2 | -6.921 |
x2-y2 | 6.057 |
xy | -4.517 |
xz | -1.977 |
yz | -0.020 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.831 |
0.279 |
-0.167 |
y |
0.279 |
9.732 |
-0.185 |
z |
-0.167 |
-0.185 |
4.430 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |