Vibrational Frequencies calculated at HF/3-21G*
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 |
3324 |
3000 |
42.25 |
|
|
|
2 |
A |
3312 |
2989 |
17.45 |
|
|
|
3 |
A |
3299 |
2978 |
49.27 |
|
|
|
4 |
A |
3292 |
2971 |
17.25 |
|
|
|
5 |
A |
3264 |
2946 |
37.73 |
|
|
|
6 |
A |
3243 |
2927 |
46.56 |
|
|
|
7 |
A |
3236 |
2920 |
35.62 |
|
|
|
8 |
A |
3223 |
2910 |
9.56 |
|
|
|
9 |
A |
1690 |
1526 |
0.02 |
|
|
|
10 |
A |
1678 |
1514 |
1.30 |
|
|
|
11 |
A |
1659 |
1497 |
3.74 |
|
|
|
12 |
A |
1656 |
1495 |
3.41 |
|
|
|
13 |
A |
1577 |
1424 |
19.57 |
|
|
|
14 |
A |
1551 |
1400 |
55.69 |
|
|
|
15 |
A |
1520 |
1372 |
1.64 |
|
|
|
16 |
A |
1494 |
1349 |
13.17 |
|
|
|
17 |
A |
1446 |
1306 |
8.96 |
|
|
|
18 |
A |
1359 |
1226 |
12.84 |
|
|
|
19 |
A |
1326 |
1197 |
1.60 |
|
|
|
20 |
A |
1256 |
1134 |
125.70 |
|
|
|
21 |
A |
1249 |
1127 |
47.37 |
|
|
|
22 |
A |
1224 |
1105 |
48.53 |
|
|
|
23 |
A |
1224 |
1105 |
75.26 |
|
|
|
24 |
A |
1142 |
1031 |
15.55 |
|
|
|
25 |
A |
1086 |
981 |
37.01 |
|
|
|
26 |
A |
984 |
888 |
2.15 |
|
|
|
27 |
A |
981 |
885 |
8.56 |
|
|
|
28 |
A |
932 |
842 |
47.77 |
|
|
|
29 |
A |
882 |
796 |
5.34 |
|
|
|
30 |
A |
755 |
681 |
2.46 |
|
|
|
31 |
A |
692 |
624 |
7.40 |
|
|
|
32 |
A |
495 |
447 |
18.47 |
|
|
|
33 |
A |
365 |
329 |
4.18 |
|
|
|
34 |
A |
244 |
221 |
0.54 |
|
|
|
35 |
A |
217 |
196 |
0.94 |
|
|
|
36 |
A |
58 |
52 |
15.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28466.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25693.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.604 |
-0.539 |
|
|
2 |
H |
0.215 |
0.124 |
|
|
3 |
H |
0.214 |
0.126 |
|
|
4 |
H |
0.220 |
0.174 |
|
|
5 |
C |
0.407 |
0.781 |
|
|
6 |
H |
0.217 |
-0.020 |
|
|
7 |
O |
-0.652 |
-0.600 |
|
|
8 |
O |
-0.651 |
-0.580 |
|
|
9 |
C |
-0.132 |
0.148 |
|
|
10 |
H |
0.230 |
0.058 |
|
|
11 |
H |
0.215 |
0.045 |
|
|
12 |
C |
-0.121 |
0.212 |
|
|
13 |
H |
0.216 |
0.037 |
|
|
14 |
H |
0.225 |
0.035 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.422 |
-0.020 |
0.351 |
1.464 |
CHELPG |
-1.432 |
-0.015 |
0.384 |
1.482 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.275 |
-0.163 |
-1.357 |
y |
-0.163 |
-42.738 |
1.430 |
z |
-1.357 |
1.430 |
-35.723 |
|
Traceless |
| x | y | z |
x |
8.956 |
-0.163 |
-1.357 |
y |
-0.163 |
-9.740 |
1.430 |
z |
-1.357 |
1.430 |
0.784 |
|
Polar |
3z2-r2 | 1.568 |
x2-y2 | 12.464 |
xy | -0.163 |
xz | -1.357 |
yz | 1.430 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.380 |
-0.050 |
-0.303 |
y |
-0.050 |
5.515 |
0.087 |
z |
-0.303 |
0.087 |
5.633 |
<r2> (average value of r
2) Å
2
<r2> |
148.796 |
(<r2>)1/2 |
12.198 |