Vibrational Frequencies calculated at HF/aug-cc-pVDZ
| 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 |
3765 |
3428 |
1.27 |
|
|
|
| 2 |
A |
3245 |
2955 |
3.76 |
|
|
|
| 3 |
A |
3208 |
2921 |
10.87 |
|
|
|
| 4 |
A |
3148 |
2866 |
117.07 |
|
|
|
| 5 |
A |
1687 |
1536 |
1.34 |
|
|
|
| 6 |
A |
1621 |
1476 |
0.48 |
|
|
|
| 7 |
A |
1590 |
1448 |
0.02 |
|
|
|
| 8 |
A |
1557 |
1418 |
0.45 |
|
|
|
| 9 |
A |
1378 |
1255 |
13.81 |
|
|
|
| 10 |
A |
1262 |
1149 |
0.00 |
|
|
|
| 11 |
A |
1228 |
1118 |
2.64 |
|
|
|
| 12 |
A |
992 |
903 |
9.77 |
|
|
|
| 13 |
A |
821 |
748 |
153.13 |
|
|
|
| 14 |
A |
364 |
332 |
9.27 |
|
|
|
| 15 |
A |
326 |
297 |
0.20 |
|
|
|
| 16 |
A |
188 |
171 |
0.56 |
|
|
|
| 17 |
B |
3783 |
3445 |
3.96 |
|
|
|
| 18 |
B |
3244 |
2954 |
84.52 |
|
|
|
| 19 |
B |
3207 |
2920 |
94.33 |
|
|
|
| 20 |
B |
3131 |
2851 |
8.58 |
|
|
|
| 21 |
B |
1621 |
1476 |
13.36 |
|
|
|
| 22 |
B |
1587 |
1445 |
15.17 |
|
|
|
| 23 |
B |
1580 |
1438 |
0.00 |
|
|
|
| 24 |
B |
1543 |
1405 |
0.53 |
|
|
|
| 25 |
B |
1277 |
1163 |
3.18 |
|
|
|
| 26 |
B |
1218 |
1109 |
21.39 |
|
|
|
| 27 |
B |
1112 |
1013 |
0.33 |
|
|
|
| 28 |
B |
816 |
743 |
32.88 |
|
|
|
| 29 |
B |
551 |
501 |
3.05 |
|
|
|
| 30 |
B |
236 |
215 |
0.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25641.6 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 23349.3 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.361 |
|
|
|
| 2 |
N |
-0.361 |
|
|
|
| 3 |
C |
0.859 |
|
|
|
| 4 |
C |
0.859 |
|
|
|
| 5 |
H |
-0.025 |
|
|
|
| 6 |
H |
-0.025 |
|
|
|
| 7 |
H |
-0.208 |
|
|
|
| 8 |
H |
-0.101 |
|
|
|
| 9 |
H |
-0.165 |
|
|
|
| 10 |
H |
-0.208 |
|
|
|
| 11 |
H |
-0.101 |
|
|
|
| 12 |
H |
-0.165 |
|
|
|
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 |
1.614 |
1.614 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.101 |
-1.706 |
0.000 |
| y |
-1.706 |
-26.207 |
0.000 |
| z |
0.000 |
0.000 |
-30.007 |
|
| Traceless |
| | x | y | z |
| x |
4.006 |
-1.706 |
0.000 |
| y |
-1.706 |
0.847 |
0.000 |
| z |
0.000 |
0.000 |
-4.854 |
|
| Polar |
| 3z2-r2 | -9.707 |
| x2-y2 | 2.106 |
| xy | -1.706 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.786 |
-0.087 |
0.000 |
| y |
-0.087 |
7.213 |
0.000 |
| z |
0.000 |
0.000 |
6.156 |
<r2> (average value of r
2) Å
2
| <r2> |
91.341 |
| (<r2>)1/2 |
9.557 |