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' |
3728 |
3372 |
0.55 |
110.20 |
0.08 |
0.14 |
2 |
A' |
3194 |
2890 |
47.03 |
102.23 |
0.24 |
0.39 |
3 |
A' |
3119 |
2822 |
91.72 |
148.52 |
0.10 |
0.18 |
4 |
A' |
1794 |
1623 |
25.89 |
1.82 |
0.75 |
0.86 |
5 |
A' |
1616 |
1462 |
5.80 |
4.63 |
0.71 |
0.83 |
6 |
A' |
1580 |
1430 |
2.94 |
0.34 |
0.52 |
0.68 |
7 |
A' |
1266 |
1145 |
11.33 |
0.12 |
0.46 |
0.63 |
8 |
A' |
1132 |
1024 |
21.95 |
11.53 |
0.19 |
0.32 |
9 |
A' |
899 |
813 |
152.89 |
0.66 |
0.53 |
0.69 |
10 |
A" |
3805 |
3442 |
3.36 |
47.09 |
0.75 |
0.86 |
11 |
A" |
3226 |
2919 |
45.05 |
58.33 |
0.75 |
0.86 |
12 |
A" |
1634 |
1478 |
3.88 |
5.15 |
0.75 |
0.86 |
13 |
A" |
1455 |
1316 |
0.03 |
0.47 |
0.75 |
0.86 |
14 |
A" |
1039 |
940 |
0.00 |
0.01 |
0.75 |
0.86 |
15 |
A" |
315 |
285 |
33.69 |
0.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14901.4 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 13479.8 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 |
C |
-1.469 |
|
|
|
2 |
N |
-0.752 |
|
|
|
3 |
H |
0.590 |
|
|
|
4 |
H |
0.622 |
|
|
|
5 |
H |
0.622 |
|
|
|
6 |
H |
0.194 |
|
|
|
7 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.291 |
0.369 |
0.000 |
1.343 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.056 |
2.119 |
0.000 |
y |
2.119 |
-14.323 |
0.000 |
z |
0.000 |
0.000 |
-12.551 |
|
Traceless |
| x | y | z |
x |
-1.619 |
2.119 |
0.000 |
y |
2.119 |
-0.520 |
0.000 |
z |
0.000 |
0.000 |
2.139 |
|
Polar |
3z2-r2 | 4.278 |
x2-y2 | -0.733 |
xy | 2.119 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.346 |
0.011 |
0.000 |
y |
0.011 |
3.850 |
0.000 |
z |
0.000 |
0.000 |
3.339 |
<r2> (average value of r
2) Å
2
<r2> |
26.434 |
(<r2>)1/2 |
5.141 |