Vibrational Frequencies calculated at HF/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' |
3402 |
3081 |
3.14 |
|
|
|
2 |
A' |
3357 |
3040 |
5.21 |
|
|
|
3 |
A' |
3312 |
2999 |
35.02 |
|
|
|
4 |
A' |
3186 |
2886 |
2.56 |
|
|
|
5 |
A' |
1959 |
1774 |
312.74 |
|
|
|
6 |
A' |
1873 |
1696 |
64.09 |
|
|
|
7 |
A' |
1833 |
1660 |
48.84 |
|
|
|
8 |
A' |
1599 |
1448 |
21.60 |
|
|
|
9 |
A' |
1552 |
1405 |
13.63 |
|
|
|
10 |
A' |
1540 |
1395 |
7.58 |
|
|
|
11 |
A' |
1480 |
1340 |
31.01 |
|
|
|
12 |
A' |
1345 |
1218 |
33.07 |
|
|
|
13 |
A' |
1225 |
1109 |
84.24 |
|
|
|
14 |
A' |
1066 |
966 |
0.88 |
|
|
|
15 |
A' |
1027 |
930 |
27.80 |
|
|
|
16 |
A' |
911 |
825 |
7.63 |
|
|
|
17 |
A' |
811 |
734 |
7.11 |
|
|
|
18 |
A' |
647 |
586 |
1.01 |
|
|
|
19 |
A' |
590 |
534 |
2.65 |
|
|
|
20 |
A' |
502 |
455 |
4.44 |
|
|
|
21 |
A" |
3210 |
2907 |
3.06 |
|
|
|
22 |
A" |
1374 |
1245 |
0.05 |
|
|
|
23 |
A" |
1198 |
1085 |
0.14 |
|
|
|
24 |
A" |
1139 |
1032 |
19.41 |
|
|
|
25 |
A" |
986 |
893 |
51.36 |
|
|
|
26 |
A" |
921 |
834 |
28.01 |
|
|
|
27 |
A" |
697 |
631 |
7.44 |
|
|
|
28 |
A" |
429 |
389 |
3.31 |
|
|
|
29 |
A" |
358 |
324 |
2.31 |
|
|
|
30 |
A" |
102 |
92 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21814.5 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 19755.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.667 |
|
|
|
2 |
C |
0.778 |
|
|
|
3 |
C |
-0.344 |
|
|
|
4 |
C |
-0.150 |
|
|
|
5 |
C |
-0.590 |
|
|
|
6 |
C |
0.197 |
|
|
|
7 |
O |
-0.555 |
|
|
|
8 |
H |
0.274 |
|
|
|
9 |
H |
0.260 |
|
|
|
10 |
H |
0.269 |
|
|
|
11 |
H |
0.258 |
|
|
|
12 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.730 |
-5.903 |
0.000 |
6.151 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.583 |
3.451 |
0.000 |
y |
3.451 |
-44.571 |
0.000 |
z |
0.000 |
0.000 |
-41.108 |
|
Traceless |
| x | y | z |
x |
3.257 |
3.451 |
0.000 |
y |
3.451 |
-4.225 |
0.000 |
z |
0.000 |
0.000 |
0.969 |
|
Polar |
3z2-r2 | 1.937 |
x2-y2 | 4.988 |
xy | 3.451 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.631 |
0.546 |
0.000 |
y |
0.546 |
11.897 |
0.000 |
z |
0.000 |
0.000 |
3.364 |
<r2> (average value of r
2) Å
2
<r2> |
178.588 |
(<r2>)1/2 |
13.364 |