Vibrational Frequencies calculated at B1B95/6-31G*
| 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' |
3553 |
3373 |
0.42 |
|
|
|
| 2 |
A' |
3156 |
2996 |
36.81 |
|
|
|
| 3 |
A' |
3102 |
2945 |
55.74 |
|
|
|
| 4 |
A' |
2978 |
2827 |
148.19 |
|
|
|
| 5 |
A' |
1549 |
1471 |
1.17 |
|
|
|
| 6 |
A' |
1526 |
1449 |
11.12 |
|
|
|
| 7 |
A' |
1495 |
1419 |
1.42 |
|
|
|
| 8 |
A' |
1287 |
1221 |
0.16 |
|
|
|
| 9 |
A' |
1204 |
1143 |
7.48 |
|
|
|
| 10 |
A' |
977 |
928 |
3.86 |
|
|
|
| 11 |
A' |
802 |
761 |
127.73 |
|
|
|
| 12 |
A' |
379 |
360 |
6.05 |
|
|
|
| 13 |
A' |
269 |
256 |
2.71 |
|
|
|
| 14 |
A" |
3155 |
2995 |
25.68 |
|
|
|
| 15 |
A" |
3103 |
2946 |
24.94 |
|
|
|
| 16 |
A" |
2974 |
2823 |
47.73 |
|
|
|
| 17 |
A" |
1547 |
1468 |
13.06 |
|
|
|
| 18 |
A" |
1515 |
1438 |
5.07 |
|
|
|
| 19 |
A" |
1502 |
1426 |
7.88 |
|
|
|
| 20 |
A" |
1465 |
1390 |
1.44 |
|
|
|
| 21 |
A" |
1215 |
1154 |
32.40 |
|
|
|
| 22 |
A" |
1118 |
1061 |
0.67 |
|
|
|
| 23 |
A" |
1047 |
994 |
9.08 |
|
|
|
| 24 |
A" |
247 |
234 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20582.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 19538.6 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 B1B95/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.552 |
|
|
|
| 2 |
H |
0.312 |
|
|
|
| 3 |
C |
-0.344 |
|
|
|
| 4 |
C |
-0.344 |
|
|
|
| 5 |
H |
0.132 |
|
|
|
| 6 |
H |
0.132 |
|
|
|
| 7 |
H |
0.167 |
|
|
|
| 8 |
H |
0.167 |
|
|
|
| 9 |
H |
0.166 |
|
|
|
| 10 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.980 |
-0.366 |
0.000 |
1.047 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.487 |
-2.146 |
0.000 |
| y |
-2.146 |
-20.985 |
0.000 |
| z |
0.000 |
0.000 |
-19.398 |
|
| Traceless |
| | x | y | z |
| x |
-0.295 |
-2.146 |
0.000 |
| y |
-2.146 |
-1.042 |
0.000 |
| z |
0.000 |
0.000 |
1.338 |
|
| Polar |
| 3z2-r2 | 2.676 |
| x2-y2 | 0.498 |
| xy | -2.146 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.020 |
-0.134 |
0.000 |
| y |
-0.134 |
4.231 |
0.000 |
| z |
0.000 |
0.000 |
4.987 |
<r2> (average value of r
2) Å
2
| <r2> |
56.554 |
| (<r2>)1/2 |
7.520 |