Vibrational Frequencies calculated at HF/6-31+G**
| 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 |
3795 |
3432 |
1.22 |
|
|
|
| 2 |
A |
3257 |
2945 |
3.99 |
|
|
|
| 3 |
A |
3218 |
2910 |
8.23 |
|
|
|
| 4 |
A |
3157 |
2854 |
130.14 |
|
|
|
| 5 |
A |
1690 |
1528 |
2.73 |
|
|
|
| 6 |
A |
1646 |
1489 |
0.45 |
|
|
|
| 7 |
A |
1620 |
1464 |
0.08 |
|
|
|
| 8 |
A |
1582 |
1431 |
0.65 |
|
|
|
| 9 |
A |
1388 |
1255 |
13.01 |
|
|
|
| 10 |
A |
1270 |
1149 |
0.00 |
|
|
|
| 11 |
A |
1241 |
1122 |
2.77 |
|
|
|
| 12 |
A |
994 |
899 |
11.41 |
|
|
|
| 13 |
A |
817 |
739 |
188.36 |
|
|
|
| 14 |
A |
368 |
332 |
10.50 |
|
|
|
| 15 |
A |
321 |
290 |
0.43 |
|
|
|
| 16 |
A |
191 |
173 |
0.31 |
|
|
|
| 17 |
B |
3812 |
3447 |
6.39 |
|
|
|
| 18 |
B |
3256 |
2944 |
84.74 |
|
|
|
| 19 |
B |
3218 |
2910 |
100.29 |
|
|
|
| 20 |
B |
3141 |
2840 |
9.86 |
|
|
|
| 21 |
B |
1646 |
1488 |
14.54 |
|
|
|
| 22 |
B |
1614 |
1460 |
14.53 |
|
|
|
| 23 |
B |
1597 |
1444 |
1.22 |
|
|
|
| 24 |
B |
1568 |
1418 |
0.22 |
|
|
|
| 25 |
B |
1288 |
1165 |
3.38 |
|
|
|
| 26 |
B |
1231 |
1113 |
24.24 |
|
|
|
| 27 |
B |
1116 |
1009 |
0.54 |
|
|
|
| 28 |
B |
799 |
722 |
39.86 |
|
|
|
| 29 |
B |
551 |
498 |
3.57 |
|
|
|
| 30 |
B |
233 |
211 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25811.3 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 23338.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.386 |
|
|
|
| 2 |
N |
-0.386 |
|
|
|
| 3 |
C |
-0.271 |
|
|
|
| 4 |
C |
-0.271 |
|
|
|
| 5 |
H |
0.300 |
|
|
|
| 6 |
H |
0.300 |
|
|
|
| 7 |
H |
0.129 |
|
|
|
| 8 |
H |
0.105 |
|
|
|
| 9 |
H |
0.123 |
|
|
|
| 10 |
H |
0.129 |
|
|
|
| 11 |
H |
0.105 |
|
|
|
| 12 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.721 |
1.721 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.116 |
-1.840 |
0.000 |
| y |
-1.840 |
-26.073 |
0.000 |
| z |
0.000 |
0.000 |
-30.161 |
|
| Traceless |
| | x | y | z |
| x |
4.001 |
-1.840 |
0.000 |
| y |
-1.840 |
1.065 |
0.000 |
| z |
0.000 |
0.000 |
-5.066 |
|
| Polar |
| 3z2-r2 | -10.132 |
| x2-y2 | 1.957 |
| xy | -1.840 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.245 |
-0.128 |
0.000 |
| y |
-0.128 |
6.513 |
0.000 |
| z |
0.000 |
0.000 |
5.546 |
<r2> (average value of r
2) Å
2
| <r2> |
91.393 |
| (<r2>)1/2 |
9.560 |