Vibrational Frequencies calculated at SVWN/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' |
3087 |
3062 |
3.03 |
|
|
|
2 |
A' |
3074 |
3050 |
9.74 |
|
|
|
3 |
A' |
2971 |
2947 |
13.83 |
|
|
|
4 |
A' |
2283 |
2265 |
79.47 |
|
|
|
5 |
A' |
1374 |
1363 |
3.67 |
|
|
|
6 |
A' |
1371 |
1360 |
16.70 |
|
|
|
7 |
A' |
1228 |
1218 |
3.48 |
|
|
|
8 |
A' |
958 |
950 |
26.82 |
|
|
|
9 |
A' |
908 |
900 |
29.29 |
|
|
|
10 |
A' |
701 |
695 |
0.61 |
|
|
|
11 |
A' |
654 |
649 |
1.01 |
|
|
|
12 |
A' |
237 |
236 |
0.08 |
|
|
|
13 |
A' |
190 |
188 |
0.30 |
|
|
|
14 |
A" |
3088 |
3063 |
0.94 |
|
|
|
15 |
A" |
3078 |
3054 |
0.01 |
|
|
|
16 |
A" |
2976 |
2952 |
9.45 |
|
|
|
17 |
A" |
1362 |
1352 |
13.11 |
|
|
|
18 |
A" |
1357 |
1346 |
1.37 |
|
|
|
19 |
A" |
1211 |
1201 |
4.22 |
|
|
|
20 |
A" |
970 |
963 |
22.50 |
|
|
|
21 |
A" |
774 |
768 |
1.11 |
|
|
|
22 |
A" |
721 |
716 |
16.45 |
|
|
|
23 |
A" |
674 |
669 |
2.22 |
|
|
|
24 |
A" |
185 |
183 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17715.8 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 17575.8 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.030 |
|
|
|
2 |
H |
0.017 |
|
|
|
3 |
C |
-0.296 |
|
|
|
4 |
C |
-0.296 |
|
|
|
5 |
H |
0.094 |
|
|
|
6 |
H |
0.094 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.084 |
|
|
|
10 |
H |
0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.392 |
1.220 |
0.000 |
1.281 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.148 |
-1.273 |
0.000 |
y |
-1.273 |
-30.091 |
0.000 |
z |
0.000 |
0.000 |
-26.617 |
|
Traceless |
| x | y | z |
x |
0.206 |
-1.273 |
0.000 |
y |
-1.273 |
-2.708 |
0.000 |
z |
0.000 |
0.000 |
2.502 |
|
Polar |
3z2-r2 | 5.005 |
x2-y2 | 1.943 |
xy | -1.273 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.383 |
-0.389 |
0.000 |
y |
-0.389 |
6.702 |
0.000 |
z |
0.000 |
0.000 |
8.015 |
<r2> (average value of r
2) Å
2
<r2> |
81.979 |
(<r2>)1/2 |
9.054 |