Vibrational Frequencies calculated at HF/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 |
3754 |
3409 |
0.10 |
|
|
|
2 |
A |
3255 |
2955 |
4.55 |
|
|
|
3 |
A |
3216 |
2920 |
15.06 |
|
|
|
4 |
A |
3150 |
2860 |
111.60 |
|
|
|
5 |
A |
1688 |
1533 |
1.55 |
|
|
|
6 |
A |
1620 |
1471 |
0.73 |
|
|
|
7 |
A |
1594 |
1448 |
0.13 |
|
|
|
8 |
A |
1558 |
1415 |
0.56 |
|
|
|
9 |
A |
1382 |
1255 |
15.59 |
|
|
|
10 |
A |
1266 |
1150 |
0.02 |
|
|
|
11 |
A |
1229 |
1116 |
3.03 |
|
|
|
12 |
A |
996 |
905 |
10.29 |
|
|
|
13 |
A |
823 |
748 |
162.41 |
|
|
|
14 |
A |
365 |
332 |
9.12 |
|
|
|
15 |
A |
322 |
292 |
0.44 |
|
|
|
16 |
A |
189 |
172 |
0.68 |
|
|
|
17 |
B |
3771 |
3424 |
3.61 |
|
|
|
18 |
B |
3255 |
2955 |
82.02 |
|
|
|
19 |
B |
3216 |
2920 |
106.39 |
|
|
|
20 |
B |
3133 |
2845 |
10.44 |
|
|
|
21 |
B |
1626 |
1476 |
10.22 |
|
|
|
22 |
B |
1587 |
1441 |
16.65 |
|
|
|
23 |
B |
1580 |
1435 |
0.09 |
|
|
|
24 |
B |
1546 |
1404 |
1.47 |
|
|
|
25 |
B |
1278 |
1160 |
3.01 |
|
|
|
26 |
B |
1219 |
1107 |
21.95 |
|
|
|
27 |
B |
1117 |
1014 |
0.21 |
|
|
|
28 |
B |
824 |
748 |
33.08 |
|
|
|
29 |
B |
551 |
501 |
3.28 |
|
|
|
30 |
B |
237 |
215 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25673.5 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 23311.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.260 |
|
|
|
2 |
N |
-0.260 |
|
|
|
3 |
C |
0.086 |
|
|
|
4 |
C |
0.086 |
|
|
|
5 |
H |
0.105 |
|
|
|
6 |
H |
0.105 |
|
|
|
7 |
H |
0.033 |
|
|
|
8 |
H |
0.011 |
|
|
|
9 |
H |
0.025 |
|
|
|
10 |
H |
0.033 |
|
|
|
11 |
H |
0.011 |
|
|
|
12 |
H |
0.025 |
|
|
|
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 |
1.494 |
1.494 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.820 |
-1.683 |
0.000 |
y |
-1.683 |
-25.886 |
0.000 |
z |
0.000 |
0.000 |
-29.395 |
|
Traceless |
| x | y | z |
x |
3.821 |
-1.683 |
0.000 |
y |
-1.683 |
0.722 |
0.000 |
z |
0.000 |
0.000 |
-4.542 |
|
Polar |
3z2-r2 | -9.084 |
x2-y2 | 2.066 |
xy | -1.683 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.010 |
-0.182 |
0.000 |
y |
-0.182 |
6.177 |
0.000 |
z |
0.000 |
0.000 |
4.886 |
<r2> (average value of r
2) Å
2
<r2> |
91.168 |
(<r2>)1/2 |
9.548 |