Vibrational Frequencies calculated at HF/aug-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' |
3764 |
3426 |
1.46 |
|
|
|
| 2 |
A' |
3225 |
2936 |
54.45 |
|
|
|
| 3 |
A' |
3185 |
2900 |
59.31 |
|
|
|
| 4 |
A' |
3090 |
2813 |
157.99 |
|
|
|
| 5 |
A' |
1633 |
1487 |
3.46 |
|
|
|
| 6 |
A' |
1618 |
1473 |
10.27 |
|
|
|
| 7 |
A' |
1595 |
1452 |
1.14 |
|
|
|
| 8 |
A' |
1375 |
1252 |
0.65 |
|
|
|
| 9 |
A' |
1292 |
1176 |
13.43 |
|
|
|
| 10 |
A' |
999 |
910 |
7.03 |
|
|
|
| 11 |
A' |
826 |
752 |
107.66 |
|
|
|
| 12 |
A' |
410 |
373 |
5.92 |
|
|
|
| 13 |
A' |
278 |
253 |
2.34 |
|
|
|
| 14 |
A" |
3223 |
2934 |
38.01 |
|
|
|
| 15 |
A" |
3182 |
2897 |
33.86 |
|
|
|
| 16 |
A" |
3084 |
2807 |
42.59 |
|
|
|
| 17 |
A" |
1641 |
1494 |
18.05 |
|
|
|
| 18 |
A" |
1610 |
1466 |
0.13 |
|
|
|
| 19 |
A" |
1602 |
1458 |
6.80 |
|
|
|
| 20 |
A" |
1563 |
1423 |
2.92 |
|
|
|
| 21 |
A" |
1266 |
1152 |
39.34 |
|
|
|
| 22 |
A" |
1187 |
1080 |
0.75 |
|
|
|
| 23 |
A" |
1118 |
1018 |
8.59 |
|
|
|
| 24 |
A" |
231 |
210 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21498.2 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 19572.0 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.306 |
|
|
|
| 2 |
H |
0.072 |
|
|
|
| 3 |
C |
-0.887 |
|
|
|
| 4 |
C |
-0.887 |
|
|
|
| 5 |
H |
0.311 |
|
|
|
| 6 |
H |
0.311 |
|
|
|
| 7 |
H |
0.346 |
|
|
|
| 8 |
H |
0.346 |
|
|
|
| 9 |
H |
0.347 |
|
|
|
| 10 |
H |
0.347 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.963 |
-0.408 |
0.000 |
1.046 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.880 |
-2.106 |
0.000 |
| y |
-2.106 |
-21.380 |
0.000 |
| z |
0.000 |
0.000 |
-19.906 |
|
| Traceless |
| | x | y | z |
| x |
-0.237 |
-2.106 |
0.000 |
| y |
-2.106 |
-0.987 |
0.000 |
| z |
0.000 |
0.000 |
1.224 |
|
| Polar |
| 3z2-r2 | 2.448 |
| x2-y2 | 0.500 |
| xy | -2.106 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.768 |
0.028 |
0.000 |
| y |
0.028 |
5.061 |
0.000 |
| z |
0.000 |
0.000 |
5.782 |
<r2> (average value of r
2) Å
2
| <r2> |
56.863 |
| (<r2>)1/2 |
7.541 |