Vibrational Frequencies calculated at B3LYP/LANL2DZ
| 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 |
3557 |
3419 |
0.14 |
|
|
|
| 2 |
A |
3132 |
3010 |
5.19 |
|
|
|
| 3 |
A |
3080 |
2960 |
10.53 |
|
|
|
| 4 |
A |
2985 |
2869 |
169.21 |
|
|
|
| 5 |
A |
1541 |
1481 |
3.25 |
|
|
|
| 6 |
A |
1530 |
1470 |
1.57 |
|
|
|
| 7 |
A |
1511 |
1453 |
0.39 |
|
|
|
| 8 |
A |
1472 |
1415 |
0.05 |
|
|
|
| 9 |
A |
1261 |
1212 |
11.92 |
|
|
|
| 10 |
A |
1151 |
1106 |
0.51 |
|
|
|
| 11 |
A |
1142 |
1098 |
3.57 |
|
|
|
| 12 |
A |
923 |
887 |
13.94 |
|
|
|
| 13 |
A |
635 |
611 |
224.03 |
|
|
|
| 14 |
A |
349 |
336 |
12.67 |
|
|
|
| 15 |
A |
262 |
252 |
3.28 |
|
|
|
| 16 |
A |
173 |
166 |
0.50 |
|
|
|
| 17 |
B |
3572 |
3434 |
1.16 |
|
|
|
| 18 |
B |
3131 |
3010 |
78.00 |
|
|
|
| 19 |
B |
3080 |
2961 |
104.01 |
|
|
|
| 20 |
B |
2970 |
2855 |
13.76 |
|
|
|
| 21 |
B |
1540 |
1481 |
15.70 |
|
|
|
| 22 |
B |
1500 |
1442 |
20.51 |
|
|
|
| 23 |
B |
1471 |
1414 |
1.80 |
|
|
|
| 24 |
B |
1458 |
1401 |
2.68 |
|
|
|
| 25 |
B |
1171 |
1125 |
11.47 |
|
|
|
| 26 |
B |
1130 |
1087 |
9.54 |
|
|
|
| 27 |
B |
1019 |
979 |
0.25 |
|
|
|
| 28 |
B |
607 |
583 |
41.75 |
|
|
|
| 29 |
B |
480 |
462 |
15.63 |
|
|
|
| 30 |
B |
203 |
195 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24018.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23086.1 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/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.313 |
|
|
|
| 2 |
N |
-0.313 |
|
|
|
| 3 |
C |
-0.560 |
|
|
|
| 4 |
C |
-0.560 |
|
|
|
| 5 |
H |
0.270 |
|
|
|
| 6 |
H |
0.270 |
|
|
|
| 7 |
H |
0.207 |
|
|
|
| 8 |
H |
0.187 |
|
|
|
| 9 |
H |
0.209 |
|
|
|
| 10 |
H |
0.207 |
|
|
|
| 11 |
H |
0.187 |
|
|
|
| 12 |
H |
0.209 |
|
|
|
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 |
1.670 |
1.670 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.752 |
-2.003 |
0.000 |
| y |
-2.003 |
-25.065 |
0.000 |
| z |
0.000 |
0.000 |
-29.212 |
|
| Traceless |
| | x | y | z |
| x |
3.386 |
-2.003 |
0.000 |
| y |
-2.003 |
1.417 |
0.000 |
| z |
0.000 |
0.000 |
-4.803 |
|
| Polar |
| 3z2-r2 | -9.606 |
| x2-y2 | 1.312 |
| xy | -2.003 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.858 |
-0.264 |
0.000 |
| y |
-0.264 |
6.318 |
0.000 |
| z |
0.000 |
0.000 |
4.848 |
<r2> (average value of r
2) Å
2
| <r2> |
95.079 |
| (<r2>)1/2 |
9.751 |