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' |
3380 |
3057 |
9.46 |
|
|
|
2 |
A' |
3330 |
3013 |
0.63 |
|
|
|
3 |
A' |
3289 |
2975 |
5.67 |
|
|
|
4 |
A' |
2578 |
2332 |
48.67 |
|
|
|
5 |
A' |
1639 |
1482 |
0.48 |
|
|
|
6 |
A' |
1499 |
1356 |
1.30 |
|
|
|
7 |
A' |
1297 |
1174 |
1.84 |
|
|
|
8 |
A' |
1228 |
1111 |
0.98 |
|
|
|
9 |
A' |
1184 |
1071 |
3.14 |
|
|
|
10 |
A' |
1014 |
918 |
26.84 |
|
|
|
11 |
A' |
866 |
783 |
2.94 |
|
|
|
12 |
A' |
801 |
725 |
8.73 |
|
|
|
13 |
A' |
582 |
526 |
0.63 |
|
|
|
14 |
A' |
236 |
214 |
5.94 |
|
|
|
15 |
A" |
3364 |
3044 |
0.26 |
|
|
|
16 |
A" |
3282 |
2969 |
13.52 |
|
|
|
17 |
A" |
1593 |
1441 |
2.70 |
|
|
|
18 |
A" |
1303 |
1179 |
0.69 |
|
|
|
19 |
A" |
1231 |
1114 |
0.06 |
|
|
|
20 |
A" |
1206 |
1091 |
5.74 |
|
|
|
21 |
A" |
1007 |
911 |
1.57 |
|
|
|
22 |
A" |
890 |
805 |
10.72 |
|
|
|
23 |
A" |
610 |
552 |
1.81 |
|
|
|
24 |
A" |
239 |
216 |
3.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18824.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17028.7 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 |
H |
0.663 |
|
|
|
2 |
H |
0.663 |
|
|
|
3 |
H |
0.701 |
|
|
|
4 |
H |
0.701 |
|
|
|
5 |
H |
0.394 |
|
|
|
6 |
C |
0.005 |
|
|
|
7 |
N |
-1.330 |
|
|
|
8 |
C |
1.122 |
|
|
|
9 |
C |
-1.460 |
|
|
|
10 |
C |
-1.460 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.944 |
4.451 |
0.000 |
4.550 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.193 |
-0.631 |
0.000 |
y |
-0.631 |
-38.569 |
0.000 |
z |
0.000 |
0.000 |
-29.482 |
|
Traceless |
| x | y | z |
x |
5.833 |
-0.631 |
0.000 |
y |
-0.631 |
-9.731 |
0.000 |
z |
0.000 |
0.000 |
3.899 |
|
Polar |
3z2-r2 | 7.798 |
x2-y2 | 10.376 |
xy | -0.631 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.927 |
0.144 |
0.000 |
y |
0.144 |
8.762 |
0.000 |
z |
0.000 |
0.000 |
6.224 |
<r2> (average value of r
2) Å
2
<r2> |
112.977 |
(<r2>)1/2 |
10.629 |