Vibrational Frequencies calculated at HF/TZVP
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' |
3195 |
2903 |
25.32 |
|
|
|
2 |
A' |
3109 |
2825 |
9.51 |
|
|
|
3 |
A' |
2653 |
2410 |
130.44 |
|
|
|
4 |
A' |
1594 |
1448 |
3.18 |
|
|
|
5 |
A' |
1451 |
1318 |
54.25 |
|
|
|
6 |
A' |
1341 |
1218 |
42.97 |
|
|
|
7 |
A' |
1159 |
1053 |
82.81 |
|
|
|
8 |
A' |
989 |
899 |
12.32 |
|
|
|
9 |
A' |
640 |
582 |
2.26 |
|
|
|
10 |
A" |
3236 |
2941 |
32.05 |
|
|
|
11 |
A" |
2712 |
2464 |
203.05 |
|
|
|
12 |
A" |
1557 |
1414 |
4.73 |
|
|
|
13 |
A" |
1143 |
1038 |
21.63 |
|
|
|
14 |
A" |
727 |
660 |
2.53 |
|
|
|
15 |
A" |
135 |
123 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12819.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 11647.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.347 |
|
|
|
2 |
B |
0.216 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.095 |
|
|
|
5 |
H |
0.095 |
|
|
|
6 |
H |
-0.074 |
|
|
|
7 |
H |
-0.074 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.056 |
-0.465 |
0.000 |
0.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.639 |
-0.140 |
0.000 |
y |
-0.140 |
-16.757 |
0.000 |
z |
0.000 |
0.000 |
-15.920 |
|
Traceless |
| x | y | z |
x |
2.699 |
-0.140 |
0.000 |
y |
-0.140 |
-1.977 |
0.000 |
z |
0.000 |
0.000 |
-0.722 |
|
Polar |
3z2-r2 | -1.444 |
x2-y2 | 3.117 |
xy | -0.140 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.968 |
-0.000 |
0.000 |
y |
-0.000 |
4.206 |
0.000 |
z |
0.000 |
0.000 |
3.934 |
<r2> (average value of r
2) Å
2
<r2> |
29.505 |
(<r2>)1/2 |
5.432 |