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 |
3462 |
3124 |
1.70 |
|
|
|
2 |
A |
3449 |
3113 |
8.44 |
|
|
|
3 |
A |
3434 |
3099 |
3.72 |
|
|
|
4 |
A |
3423 |
3090 |
2.35 |
|
|
|
5 |
A |
3287 |
2967 |
15.52 |
|
|
|
6 |
A |
3264 |
2946 |
29.93 |
|
|
|
7 |
A |
3205 |
2893 |
48.30 |
|
|
|
8 |
A |
1693 |
1528 |
9.95 |
|
|
|
9 |
A |
1680 |
1516 |
0.12 |
|
|
|
10 |
A |
1670 |
1507 |
5.69 |
|
|
|
11 |
A |
1659 |
1497 |
32.48 |
|
|
|
12 |
A |
1592 |
1437 |
37.21 |
|
|
|
13 |
A |
1520 |
1372 |
6.31 |
|
|
|
14 |
A |
1470 |
1327 |
0.01 |
|
|
|
15 |
A |
1436 |
1297 |
0.01 |
|
|
|
16 |
A |
1406 |
1269 |
87.36 |
|
|
|
17 |
A |
1262 |
1139 |
5.75 |
|
|
|
18 |
A |
1215 |
1097 |
9.38 |
|
|
|
19 |
A |
1209 |
1091 |
43.83 |
|
|
|
20 |
A |
1143 |
1032 |
2.73 |
|
|
|
21 |
A |
1117 |
1008 |
0.14 |
|
|
|
22 |
A |
1071 |
967 |
0.00 |
|
|
|
23 |
A |
1066 |
963 |
21.72 |
|
|
|
24 |
A |
1035 |
934 |
0.23 |
|
|
|
25 |
A |
995 |
898 |
0.02 |
|
|
|
26 |
A |
869 |
785 |
0.07 |
|
|
|
27 |
A |
866 |
782 |
112.12 |
|
|
|
28 |
A |
712 |
643 |
10.37 |
|
|
|
29 |
A |
697 |
629 |
0.01 |
|
|
|
30 |
A |
697 |
629 |
33.63 |
|
|
|
31 |
A |
383 |
345 |
1.09 |
|
|
|
32 |
A |
223 |
201 |
7.52 |
|
|
|
33 |
A |
54 |
49 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26132.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23587.6 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 |
C |
-0.322 |
-0.164 |
|
|
2 |
H |
0.223 |
0.095 |
|
|
3 |
H |
0.223 |
0.095 |
|
|
4 |
H |
0.223 |
0.092 |
|
|
5 |
C |
-0.332 |
-0.215 |
|
|
6 |
H |
0.225 |
0.157 |
|
|
7 |
C |
-0.332 |
-0.215 |
|
|
8 |
H |
0.225 |
0.157 |
|
|
9 |
C |
0.124 |
-0.220 |
|
|
10 |
H |
0.244 |
0.182 |
|
|
11 |
C |
0.124 |
-0.220 |
|
|
12 |
H |
0.244 |
0.182 |
|
|
13 |
N |
-0.869 |
0.074 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.284 |
0.000 |
0.001 |
2.284 |
CHELPG |
2.234 |
0.000 |
-0.016 |
2.234 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.313 |
0.000 |
-0.111 |
y |
0.000 |
-32.696 |
0.000 |
z |
-0.111 |
0.000 |
-40.894 |
|
Traceless |
| x | y | z |
x |
5.482 |
0.000 |
-0.111 |
y |
0.000 |
3.408 |
0.000 |
z |
-0.111 |
0.000 |
-8.889 |
|
Polar |
3z2-r2 | -17.778 |
x2-y2 | 1.383 |
xy | 0.000 |
xz | -0.111 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.401 |
-0.000 |
0.008 |
y |
-0.000 |
7.914 |
0.000 |
z |
0.008 |
0.000 |
3.191 |
<r2> (average value of r
2) Å
2
<r2> |
142.858 |
(<r2>)1/2 |
11.952 |