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 |
3898 |
3540 |
130.29 |
|
|
|
2 |
A |
3319 |
3014 |
2.63 |
|
|
|
3 |
A |
3200 |
2906 |
15.50 |
|
|
|
4 |
A |
1784 |
1620 |
61.71 |
|
|
|
5 |
A |
1624 |
1474 |
14.86 |
|
|
|
6 |
A |
1616 |
1467 |
12.97 |
|
|
|
7 |
A |
1553 |
1411 |
27.28 |
|
|
|
8 |
A |
1526 |
1386 |
4.41 |
|
|
|
9 |
A |
1445 |
1312 |
15.38 |
|
|
|
10 |
A |
1242 |
1127 |
18.68 |
|
|
|
11 |
A |
1206 |
1095 |
1.45 |
|
|
|
12 |
A |
1181 |
1073 |
28.99 |
|
|
|
13 |
A |
1126 |
1022 |
2.32 |
|
|
|
14 |
A |
1074 |
975 |
2.45 |
|
|
|
15 |
A |
734 |
666 |
5.02 |
|
|
|
16 |
A |
363 |
330 |
4.45 |
|
|
|
17 |
A |
3271 |
2970 |
12.61 |
|
|
|
18 |
A |
1582 |
1437 |
9.38 |
|
|
|
19 |
A |
1161 |
1054 |
2.27 |
|
|
|
20 |
A |
815 |
740 |
5.03 |
|
|
|
21 |
A |
773 |
702 |
7.43 |
|
|
|
22 |
A |
603 |
547 |
94.41 |
|
|
|
23 |
A |
302 |
274 |
0.00 |
|
|
|
24 |
A |
93 |
84 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17745.1 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 16112.6 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 |
-0.285 |
-0.456 |
|
|
2 |
C |
0.220 |
0.575 |
|
|
3 |
C |
0.025 |
-0.436 |
|
|
4 |
H |
0.065 |
0.116 |
|
|
5 |
H |
0.065 |
0.116 |
|
|
6 |
H |
0.081 |
0.147 |
|
|
7 |
N |
-0.176 |
0.032 |
|
|
8 |
N |
-0.054 |
-0.267 |
|
|
9 |
N |
-0.080 |
-0.038 |
|
|
10 |
H |
0.140 |
0.212 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.301 |
4.046 |
0.000 |
5.905 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.155 |
-0.386 |
0.000 |
y |
-0.386 |
-36.703 |
0.000 |
z |
0.000 |
0.000 |
-34.445 |
|
Traceless |
| x | y | z |
x |
1.419 |
-0.386 |
0.000 |
y |
-0.386 |
-2.403 |
0.000 |
z |
0.000 |
0.000 |
0.984 |
|
Polar |
3z2-r2 | 1.967 |
x2-y2 | 2.548 |
xy | -0.386 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.347 |
0.239 |
0.000 |
y |
0.239 |
7.328 |
0.000 |
z |
0.000 |
0.000 |
3.740 |
<r2> (average value of r
2) Å
2
<r2> |
126.342 |
(<r2>)1/2 |
11.240 |