Vibrational Frequencies calculated at HF/daug-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' |
3374 |
3077 |
21.92 |
60.61 |
0.62 |
0.77 |
2 |
A' |
3298 |
3008 |
12.49 |
138.63 |
0.20 |
0.33 |
3 |
A' |
3283 |
2994 |
21.42 |
40.99 |
0.17 |
0.30 |
4 |
A' |
3242 |
2957 |
21.34 |
67.70 |
0.72 |
0.84 |
5 |
A' |
3156 |
2879 |
35.11 |
195.19 |
0.02 |
0.05 |
6 |
A' |
1842 |
1680 |
18.60 |
65.66 |
0.06 |
0.11 |
7 |
A' |
1590 |
1450 |
14.63 |
2.51 |
0.62 |
0.77 |
8 |
A' |
1556 |
1419 |
0.37 |
18.19 |
0.44 |
0.62 |
9 |
A' |
1507 |
1374 |
1.02 |
1.85 |
0.39 |
0.56 |
10 |
A' |
1418 |
1294 |
0.04 |
30.21 |
0.23 |
0.38 |
11 |
A' |
1276 |
1164 |
0.31 |
1.44 |
0.67 |
0.80 |
12 |
A' |
1008 |
920 |
2.86 |
0.04 |
0.70 |
0.82 |
13 |
A' |
978 |
892 |
2.21 |
12.31 |
0.06 |
0.12 |
14 |
A' |
452 |
412 |
1.20 |
2.40 |
0.35 |
0.52 |
15 |
A" |
3210 |
2928 |
30.79 |
83.02 |
0.75 |
0.86 |
16 |
A" |
1574 |
1436 |
6.54 |
4.21 |
0.75 |
0.86 |
17 |
A" |
1165 |
1063 |
6.28 |
2.61 |
0.75 |
0.86 |
18 |
A" |
1103 |
1006 |
6.89 |
0.84 |
0.75 |
0.86 |
19 |
A" |
1060 |
967 |
62.43 |
5.10 |
0.75 |
0.86 |
20 |
A" |
634 |
578 |
12.71 |
1.27 |
0.75 |
0.86 |
21 |
A" |
217 |
198 |
0.42 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18472.6 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 16847.0 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.238 |
|
|
|
2 |
C |
0.440 |
|
|
|
3 |
C |
1.429 |
|
|
|
4 |
H |
-0.540 |
|
|
|
5 |
H |
-0.739 |
|
|
|
6 |
H |
-0.582 |
|
|
|
7 |
H |
-0.386 |
|
|
|
8 |
H |
0.070 |
|
|
|
9 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.409 |
-0.050 |
0.000 |
0.412 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.306 |
-0.303 |
0.000 |
y |
-0.303 |
-19.239 |
0.000 |
z |
0.000 |
0.000 |
-22.344 |
|
Traceless |
| x | y | z |
x |
1.485 |
-0.303 |
0.000 |
y |
-0.303 |
1.586 |
0.000 |
z |
0.000 |
0.000 |
-3.071 |
|
Polar |
3z2-r2 | -6.142 |
x2-y2 | -0.067 |
xy | -0.303 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.546 |
-0.020 |
0.000 |
y |
-0.020 |
5.295 |
0.000 |
z |
0.000 |
0.000 |
4.725 |
<r2> (average value of r
2) Å
2
<r2> |
55.274 |
(<r2>)1/2 |
7.435 |