Vibrational Frequencies calculated at B3LYP/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' |
3427 |
3307 |
2.24 |
|
|
|
| 2 |
A' |
3112 |
3002 |
36.28 |
|
|
|
| 3 |
A' |
3065 |
2957 |
50.47 |
|
|
|
| 4 |
A' |
2931 |
2828 |
160.53 |
|
|
|
| 5 |
A' |
1592 |
1536 |
1.13 |
|
|
|
| 6 |
A' |
1560 |
1506 |
13.82 |
|
|
|
| 7 |
A' |
1509 |
1456 |
0.96 |
|
|
|
| 8 |
A' |
1276 |
1231 |
1.37 |
|
|
|
| 9 |
A' |
1190 |
1149 |
0.99 |
|
|
|
| 10 |
A' |
934 |
901 |
0.92 |
|
|
|
| 11 |
A' |
696 |
672 |
141.08 |
|
|
|
| 12 |
A' |
377 |
364 |
13.67 |
|
|
|
| 13 |
A' |
255 |
246 |
4.10 |
|
|
|
| 14 |
A" |
3110 |
3001 |
23.19 |
|
|
|
| 15 |
A" |
3063 |
2956 |
24.21 |
|
|
|
| 16 |
A" |
2922 |
2820 |
42.16 |
|
|
|
| 17 |
A" |
1584 |
1528 |
9.57 |
|
|
|
| 18 |
A" |
1550 |
1496 |
11.14 |
|
|
|
| 19 |
A" |
1518 |
1465 |
2.45 |
|
|
|
| 20 |
A" |
1483 |
1431 |
1.41 |
|
|
|
| 21 |
A" |
1149 |
1109 |
29.17 |
|
|
|
| 22 |
A" |
1111 |
1072 |
0.15 |
|
|
|
| 23 |
A" |
1046 |
1009 |
14.23 |
|
|
|
| 24 |
A" |
257 |
248 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20358.8 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19644.2 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 B3LYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.563 |
|
|
0.371 |
| 2 |
H |
0.267 |
|
|
-0.690 |
| 3 |
C |
-0.397 |
|
|
0.063 |
| 4 |
C |
-0.397 |
|
|
0.088 |
| 5 |
H |
0.154 |
|
|
0.044 |
| 6 |
H |
0.154 |
|
|
-0.042 |
| 7 |
H |
0.198 |
|
|
0.075 |
| 8 |
H |
0.198 |
|
|
0.049 |
| 9 |
H |
0.193 |
|
|
0.032 |
| 10 |
H |
0.193 |
|
|
0.011 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.998 |
-0.383 |
0.000 |
1.069 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
-0.007 |
-0.216 |
1.039 |
1.061 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.168 |
0.000 |
0.000 |
| y |
0.000 |
-20.006 |
2.022 |
| z |
0.000 |
2.022 |
-21.684 |
|
| Traceless |
| | x | y | z |
| x |
1.677 |
0.000 |
0.000 |
| y |
0.000 |
0.420 |
2.022 |
| z |
0.000 |
2.022 |
-2.097 |
|
| Polar |
| 3z2-r2 | -4.194 |
| x2-y2 | 0.838 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 2.022 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.763 |
0.000 |
0.000 |
| y |
0.000 |
4.057 |
0.110 |
| z |
0.000 |
0.110 |
3.616 |
<r2> (average value of r
2) Å
2
| <r2> |
58.134 |
| (<r2>)1/2 |
7.625 |