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 |
3866 |
3491 |
14.54 |
|
|
|
2 |
A |
3758 |
3393 |
0.60 |
|
|
|
3 |
A |
3696 |
3337 |
492.73 |
|
|
|
4 |
A |
3294 |
2974 |
7.49 |
|
|
|
5 |
A |
3258 |
2942 |
27.98 |
|
|
|
6 |
A |
3197 |
2886 |
16.34 |
|
|
|
7 |
A |
3189 |
2880 |
48.76 |
|
|
|
8 |
A |
1951 |
1761 |
410.37 |
|
|
|
9 |
A |
1847 |
1667 |
67.38 |
|
|
|
10 |
A |
1677 |
1514 |
3.29 |
|
|
|
11 |
A |
1628 |
1470 |
10.91 |
|
|
|
12 |
A |
1563 |
1412 |
18.73 |
|
|
|
13 |
A |
1520 |
1372 |
204.16 |
|
|
|
14 |
A |
1514 |
1367 |
214.51 |
|
|
|
15 |
A |
1446 |
1305 |
6.47 |
|
|
|
16 |
A |
1430 |
1291 |
1.96 |
|
|
|
17 |
A |
1358 |
1226 |
84.28 |
|
|
|
18 |
A |
1273 |
1149 |
13.63 |
|
|
|
19 |
A |
1170 |
1057 |
17.95 |
|
|
|
20 |
A |
1091 |
985 |
12.96 |
|
|
|
21 |
A |
1055 |
953 |
27.78 |
|
|
|
22 |
A |
984 |
888 |
94.94 |
|
|
|
23 |
A |
958 |
865 |
166.56 |
|
|
|
24 |
A |
912 |
823 |
130.68 |
|
|
|
25 |
A |
876 |
791 |
52.38 |
|
|
|
26 |
A |
753 |
680 |
15.38 |
|
|
|
27 |
A |
613 |
554 |
7.26 |
|
|
|
28 |
A |
531 |
479 |
9.72 |
|
|
|
29 |
A |
422 |
381 |
16.06 |
|
|
|
30 |
A |
347 |
313 |
5.94 |
|
|
|
31 |
A |
292 |
264 |
4.67 |
|
|
|
32 |
A |
212 |
192 |
7.22 |
|
|
|
33 |
A |
87 |
78 |
0.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25883.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 23369.9 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.909 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
C |
-0.420 |
|
|
|
4 |
C |
0.775 |
|
|
|
5 |
O |
-0.756 |
|
|
|
6 |
O |
-0.545 |
|
|
|
7 |
H |
0.352 |
|
|
|
8 |
H |
0.344 |
|
|
|
9 |
H |
0.177 |
|
|
|
10 |
H |
0.196 |
|
|
|
11 |
H |
0.221 |
|
|
|
12 |
H |
0.202 |
|
|
|
13 |
H |
0.493 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
7.368 |
-1.701 |
0.721 |
7.596 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.106 |
2.311 |
-0.928 |
y |
2.311 |
-37.967 |
0.034 |
z |
-0.928 |
0.034 |
-33.554 |
|
Traceless |
| x | y | z |
x |
-6.346 |
2.311 |
-0.928 |
y |
2.311 |
-0.137 |
0.034 |
z |
-0.928 |
0.034 |
6.483 |
|
Polar |
3z2-r2 | 12.965 |
x2-y2 | -4.140 |
xy | 2.311 |
xz | -0.928 |
yz | 0.034 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.053 |
0.664 |
0.204 |
y |
0.664 |
5.651 |
0.009 |
z |
0.204 |
0.009 |
4.691 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |