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' |
3768 |
3408 |
1.23 |
|
|
|
2 |
A' |
3237 |
2928 |
98.17 |
|
|
|
3 |
A' |
3210 |
2904 |
7.53 |
|
|
|
4 |
A' |
3194 |
2889 |
58.68 |
|
|
|
5 |
A' |
3082 |
2788 |
151.78 |
|
|
|
6 |
A' |
1658 |
1500 |
0.60 |
|
|
|
7 |
A' |
1630 |
1474 |
3.90 |
|
|
|
8 |
A' |
1527 |
1382 |
2.75 |
|
|
|
9 |
A' |
1437 |
1300 |
1.64 |
|
|
|
10 |
A' |
1363 |
1233 |
2.56 |
|
|
|
11 |
A' |
1332 |
1205 |
8.60 |
|
|
|
12 |
A' |
1142 |
1033 |
0.51 |
|
|
|
13 |
A' |
1068 |
966 |
3.05 |
|
|
|
14 |
A' |
1008 |
912 |
13.42 |
|
|
|
15 |
A' |
957 |
865 |
11.61 |
|
|
|
16 |
A' |
940 |
850 |
42.41 |
|
|
|
17 |
A' |
827 |
748 |
22.52 |
|
|
|
18 |
A' |
622 |
562 |
45.03 |
|
|
|
19 |
A' |
302 |
273 |
3.65 |
|
|
|
20 |
A" |
3214 |
2907 |
28.21 |
|
|
|
21 |
A" |
3200 |
2895 |
92.27 |
|
|
|
22 |
A" |
3181 |
2877 |
16.33 |
|
|
|
23 |
A" |
3076 |
2783 |
41.72 |
|
|
|
24 |
A" |
1641 |
1484 |
1.38 |
|
|
|
25 |
A" |
1609 |
1455 |
0.41 |
|
|
|
26 |
A" |
1577 |
1426 |
11.81 |
|
|
|
27 |
A" |
1451 |
1313 |
4.68 |
|
|
|
28 |
A" |
1433 |
1296 |
22.63 |
|
|
|
29 |
A" |
1359 |
1229 |
4.05 |
|
|
|
30 |
A" |
1315 |
1189 |
0.29 |
|
|
|
31 |
A" |
1234 |
1116 |
12.37 |
|
|
|
32 |
A" |
1194 |
1080 |
5.21 |
|
|
|
33 |
A" |
991 |
897 |
0.01 |
|
|
|
34 |
A" |
935 |
846 |
2.61 |
|
|
|
35 |
A" |
685 |
619 |
1.06 |
|
|
|
36 |
A" |
75 |
68 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 30235.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 27351.0 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 |
-0.542 |
|
|
|
2 |
H |
0.120 |
|
|
|
3 |
C |
-0.805 |
|
|
|
4 |
C |
-0.805 |
|
|
|
5 |
C |
-0.613 |
|
|
|
6 |
C |
-0.613 |
|
|
|
7 |
H |
0.535 |
|
|
|
8 |
H |
0.535 |
|
|
|
9 |
H |
0.470 |
|
|
|
10 |
H |
0.470 |
|
|
|
11 |
H |
0.290 |
|
|
|
12 |
H |
0.290 |
|
|
|
13 |
H |
0.333 |
|
|
|
14 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.019 |
-0.198 |
0.000 |
1.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.356 |
0.985 |
0.000 |
y |
0.985 |
-30.733 |
0.000 |
z |
0.000 |
0.000 |
-31.874 |
|
Traceless |
| x | y | z |
x |
-3.053 |
0.985 |
0.000 |
y |
0.985 |
2.382 |
0.000 |
z |
0.000 |
0.000 |
0.671 |
|
Polar |
3z2-r2 | 1.342 |
x2-y2 | -3.623 |
xy | 0.985 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.088 |
-0.110 |
0.000 |
y |
-0.110 |
7.929 |
0.000 |
z |
0.000 |
0.000 |
8.276 |
<r2> (average value of r
2) Å
2
<r2> |
108.470 |
(<r2>)1/2 |
10.415 |