Vibrational Frequencies calculated at HF/daug-cc-pVTZ
| 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 |
3767 |
3407 |
1.63 |
|
|
|
| 2 |
A |
3224 |
2917 |
3.53 |
|
|
|
| 3 |
A |
3188 |
2884 |
6.41 |
|
|
|
| 4 |
A |
3135 |
2836 |
121.86 |
|
|
|
| 5 |
A |
1689 |
1528 |
1.43 |
|
|
|
| 6 |
A |
1639 |
1483 |
0.35 |
|
|
|
| 7 |
A |
1611 |
1458 |
0.01 |
|
|
|
| 8 |
A |
1576 |
1426 |
0.59 |
|
|
|
| 9 |
A |
1379 |
1248 |
13.46 |
|
|
|
| 10 |
A |
1265 |
1145 |
0.03 |
|
|
|
| 11 |
A |
1236 |
1118 |
3.12 |
|
|
|
| 12 |
A |
992 |
898 |
10.54 |
|
|
|
| 13 |
A |
811 |
734 |
156.70 |
|
|
|
| 14 |
A |
363 |
328 |
9.69 |
|
|
|
| 15 |
A |
319 |
288 |
0.30 |
|
|
|
| 16 |
A |
186 |
168 |
0.44 |
|
|
|
| 17 |
B |
3785 |
3424 |
4.49 |
|
|
|
| 18 |
B |
3224 |
2916 |
82.07 |
|
|
|
| 19 |
B |
3188 |
2884 |
92.09 |
|
|
|
| 20 |
B |
3118 |
2820 |
8.15 |
|
|
|
| 21 |
B |
1639 |
1483 |
13.72 |
|
|
|
| 22 |
B |
1606 |
1453 |
14.33 |
|
|
|
| 23 |
B |
1592 |
1441 |
0.21 |
|
|
|
| 24 |
B |
1563 |
1414 |
0.39 |
|
|
|
| 25 |
B |
1285 |
1162 |
3.10 |
|
|
|
| 26 |
B |
1228 |
1111 |
20.97 |
|
|
|
| 27 |
B |
1110 |
1004 |
1.06 |
|
|
|
| 28 |
B |
802 |
726 |
32.99 |
|
|
|
| 29 |
B |
550 |
497 |
3.26 |
|
|
|
| 30 |
B |
231 |
209 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25650.2 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23203.2 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 HF/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.240 |
|
|
|
| 2 |
N |
-0.240 |
|
|
|
| 3 |
C |
-1.514 |
|
|
|
| 4 |
C |
-1.514 |
|
|
|
| 5 |
H |
0.144 |
|
|
|
| 6 |
H |
0.144 |
|
|
|
| 7 |
H |
0.449 |
|
|
|
| 8 |
H |
0.604 |
|
|
|
| 9 |
H |
0.557 |
|
|
|
| 10 |
H |
0.449 |
|
|
|
| 11 |
H |
0.604 |
|
|
|
| 12 |
H |
0.557 |
|
|
|
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 |
1.566 |
1.566 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.012 |
-1.689 |
0.000 |
| y |
-1.689 |
-26.069 |
0.000 |
| z |
0.000 |
0.000 |
-29.780 |
|
| Traceless |
| | x | y | z |
| x |
3.913 |
-1.689 |
0.000 |
| y |
-1.689 |
0.827 |
0.000 |
| z |
0.000 |
0.000 |
-4.740 |
|
| Polar |
| 3z2-r2 | -9.480 |
| x2-y2 | 2.057 |
| xy | -1.689 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.743 |
-0.087 |
0.000 |
| y |
-0.087 |
7.155 |
0.000 |
| z |
0.000 |
0.000 |
6.123 |
<r2> (average value of r
2) Å
2
| <r2> |
91.120 |
| (<r2>)1/2 |
9.546 |