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' |
3908 |
3539 |
64.13 |
|
|
|
2 |
A' |
3410 |
3088 |
3.38 |
|
|
|
3 |
A' |
3396 |
3076 |
15.92 |
|
|
|
4 |
A' |
3378 |
3060 |
4.10 |
|
|
|
5 |
A' |
3354 |
3037 |
25.25 |
|
|
|
6 |
A' |
1770 |
1603 |
22.16 |
|
|
|
7 |
A' |
1742 |
1578 |
9.16 |
|
|
|
8 |
A' |
1660 |
1504 |
26.63 |
|
|
|
9 |
A' |
1587 |
1437 |
87.34 |
|
|
|
10 |
A' |
1515 |
1372 |
11.27 |
|
|
|
11 |
A' |
1412 |
1279 |
31.16 |
|
|
|
12 |
A' |
1342 |
1215 |
8.92 |
|
|
|
13 |
A' |
1301 |
1179 |
221.13 |
|
|
|
14 |
A' |
1224 |
1108 |
9.46 |
|
|
|
15 |
A' |
1189 |
1077 |
42.09 |
|
|
|
16 |
A' |
1148 |
1039 |
7.56 |
|
|
|
17 |
A' |
1132 |
1025 |
8.10 |
|
|
|
18 |
A' |
903 |
818 |
10.58 |
|
|
|
19 |
A' |
710 |
643 |
5.47 |
|
|
|
20 |
A' |
610 |
553 |
7.99 |
|
|
|
21 |
A' |
421 |
381 |
19.08 |
|
|
|
22 |
A" |
1198 |
1085 |
1.53 |
|
|
|
23 |
A" |
1124 |
1018 |
14.31 |
|
|
|
24 |
A" |
1088 |
986 |
2.73 |
|
|
|
25 |
A" |
966 |
875 |
54.09 |
|
|
|
26 |
A" |
829 |
751 |
44.42 |
|
|
|
27 |
A" |
612 |
554 |
0.91 |
|
|
|
28 |
A" |
496 |
450 |
4.83 |
|
|
|
29 |
A" |
308 |
279 |
192.83 |
|
|
|
30 |
A" |
272 |
246 |
11.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22002.4 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 19925.4 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 |
-0.660 |
|
|
|
2 |
C |
0.083 |
|
|
|
3 |
C |
0.294 |
|
|
|
4 |
C |
-0.191 |
|
|
|
5 |
C |
-0.322 |
|
|
|
6 |
C |
0.108 |
|
|
|
7 |
O |
-0.744 |
|
|
|
8 |
H |
0.247 |
|
|
|
9 |
H |
0.278 |
|
|
|
10 |
H |
0.254 |
|
|
|
11 |
H |
0.256 |
|
|
|
12 |
H |
0.398 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.529 |
0.834 |
0.000 |
0.987 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.272 |
-9.383 |
0.000 |
y |
-9.383 |
-37.866 |
0.000 |
z |
0.000 |
0.000 |
-43.782 |
|
Traceless |
| x | y | z |
x |
2.552 |
-9.383 |
0.000 |
y |
-9.383 |
3.161 |
0.000 |
z |
0.000 |
0.000 |
-5.713 |
|
Polar |
3z2-r2 | -11.425 |
x2-y2 | -0.406 |
xy | -9.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.695 |
-0.768 |
0.000 |
y |
-0.768 |
9.940 |
0.000 |
z |
0.000 |
0.000 |
2.253 |
<r2> (average value of r
2) Å
2
<r2> |
177.695 |
(<r2>)1/2 |
13.330 |