Vibrational Frequencies calculated at HF/6-31+G**
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' |
3263 |
2951 |
23.87 |
|
|
|
2 |
A' |
3260 |
2947 |
39.22 |
|
|
|
3 |
A' |
3181 |
2876 |
24.45 |
|
|
|
4 |
A' |
2539 |
2296 |
141.37 |
|
|
|
5 |
A' |
1599 |
1446 |
12.45 |
|
|
|
6 |
A' |
1597 |
1444 |
6.37 |
|
|
|
7 |
A' |
1472 |
1331 |
1.75 |
|
|
|
8 |
A' |
1105 |
999 |
39.20 |
|
|
|
9 |
A' |
1058 |
957 |
31.05 |
|
|
|
10 |
A' |
773 |
699 |
5.88 |
|
|
|
11 |
A' |
712 |
644 |
2.97 |
|
|
|
12 |
A' |
277 |
250 |
0.64 |
|
|
|
13 |
A' |
205 |
185 |
0.06 |
|
|
|
14 |
A" |
3263 |
2951 |
12.37 |
|
|
|
15 |
A" |
3259 |
2947 |
0.14 |
|
|
|
16 |
A" |
3181 |
2877 |
30.89 |
|
|
|
17 |
A" |
1591 |
1438 |
7.00 |
|
|
|
18 |
A" |
1585 |
1433 |
3.47 |
|
|
|
19 |
A" |
1456 |
1317 |
2.64 |
|
|
|
20 |
A" |
1128 |
1020 |
35.09 |
|
|
|
21 |
A" |
912 |
824 |
0.08 |
|
|
|
22 |
A" |
789 |
713 |
0.11 |
|
|
|
23 |
A" |
764 |
691 |
15.97 |
|
|
|
24 |
A" |
192 |
174 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19580.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 17704.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.367 |
|
|
|
2 |
H |
-0.093 |
|
|
|
3 |
C |
-0.582 |
|
|
|
4 |
C |
-0.582 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.561 |
1.309 |
0.000 |
1.424 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.981 |
-1.727 |
0.000 |
y |
-1.727 |
-31.079 |
0.000 |
z |
0.000 |
0.000 |
-27.394 |
|
Traceless |
| x | y | z |
x |
0.256 |
-1.727 |
0.000 |
y |
-1.727 |
-2.892 |
0.000 |
z |
0.000 |
0.000 |
2.636 |
|
Polar |
3z2-r2 | 5.272 |
x2-y2 | 2.098 |
xy | -1.727 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.259 |
-0.252 |
0.000 |
y |
-0.252 |
6.771 |
0.000 |
z |
0.000 |
0.000 |
7.687 |
<r2> (average value of r
2) Å
2
<r2> |
82.934 |
(<r2>)1/2 |
9.107 |