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' |
3372 |
3050 |
16.34 |
|
|
|
2 |
A' |
3362 |
3041 |
14.25 |
|
|
|
3 |
A' |
3304 |
2988 |
5.39 |
|
|
|
4 |
A' |
3290 |
2976 |
13.62 |
|
|
|
5 |
A' |
3283 |
2970 |
3.80 |
|
|
|
6 |
A' |
3244 |
2934 |
24.88 |
|
|
|
7 |
A' |
3162 |
2860 |
26.25 |
|
|
|
8 |
A' |
1852 |
1675 |
2.12 |
|
|
|
9 |
A' |
1791 |
1620 |
45.13 |
|
|
|
10 |
A' |
1621 |
1466 |
6.42 |
|
|
|
11 |
A' |
1580 |
1430 |
1.46 |
|
|
|
12 |
A' |
1551 |
1403 |
2.58 |
|
|
|
13 |
A' |
1530 |
1384 |
2.58 |
|
|
|
14 |
A' |
1432 |
1296 |
0.67 |
|
|
|
15 |
A' |
1429 |
1293 |
0.74 |
|
|
|
16 |
A' |
1178 |
1066 |
4.12 |
|
|
|
17 |
A' |
1094 |
989 |
0.09 |
|
|
|
18 |
A' |
1030 |
932 |
0.46 |
|
|
|
19 |
A' |
829 |
750 |
0.38 |
|
|
|
20 |
A' |
569 |
515 |
0.01 |
|
|
|
21 |
A' |
458 |
414 |
2.06 |
|
|
|
22 |
A' |
299 |
270 |
1.40 |
|
|
|
23 |
A" |
3208 |
2902 |
23.28 |
|
|
|
24 |
A" |
1601 |
1448 |
7.32 |
|
|
|
25 |
A" |
1166 |
1055 |
0.00 |
|
|
|
26 |
A" |
1134 |
1026 |
13.23 |
|
|
|
27 |
A" |
1066 |
964 |
62.61 |
|
|
|
28 |
A" |
1051 |
951 |
40.71 |
|
|
|
29 |
A" |
859 |
777 |
0.64 |
|
|
|
30 |
A" |
707 |
640 |
0.19 |
|
|
|
31 |
A" |
443 |
401 |
12.58 |
|
|
|
32 |
A" |
232 |
210 |
0.24 |
|
|
|
33 |
A" |
160 |
145 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26442.9 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23920.2 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 |
C |
-2.816 |
|
|
|
2 |
C |
2.868 |
|
|
|
3 |
C |
0.230 |
|
|
|
4 |
C |
-2.116 |
|
|
|
5 |
C |
-0.971 |
|
|
|
6 |
H |
0.466 |
|
|
|
7 |
H |
0.472 |
|
|
|
8 |
H |
0.305 |
|
|
|
9 |
H |
0.579 |
|
|
|
10 |
H |
0.199 |
|
|
|
11 |
H |
0.314 |
|
|
|
12 |
H |
0.235 |
|
|
|
13 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.273 |
-0.022 |
0.000 |
0.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.883 |
-0.047 |
0.000 |
y |
-0.047 |
-30.323 |
0.000 |
z |
0.000 |
0.000 |
-35.733 |
|
Traceless |
| x | y | z |
x |
3.145 |
-0.047 |
0.000 |
y |
-0.047 |
2.485 |
0.000 |
z |
0.000 |
0.000 |
-5.630 |
|
Polar |
3z2-r2 | -11.259 |
x2-y2 | 0.440 |
xy | -0.047 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.787 |
-1.112 |
0.000 |
y |
-1.112 |
13.564 |
0.000 |
z |
0.000 |
0.000 |
6.690 |
<r2> (average value of r
2) Å
2
<r2> |
130.738 |
(<r2>)1/2 |
11.434 |