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' |
3329 |
3015 |
20.80 |
|
|
|
2 |
A' |
3297 |
2985 |
3.40 |
|
|
|
3 |
A' |
3270 |
2961 |
19.78 |
|
|
|
4 |
A' |
3245 |
2939 |
7.98 |
|
|
|
5 |
A' |
2007 |
1818 |
241.23 |
|
|
|
6 |
A' |
1647 |
1491 |
2.19 |
|
|
|
7 |
A' |
1599 |
1448 |
1.54 |
|
|
|
8 |
A' |
1390 |
1259 |
12.27 |
|
|
|
9 |
A' |
1352 |
1224 |
0.15 |
|
|
|
10 |
A' |
1211 |
1097 |
1.22 |
|
|
|
11 |
A' |
992 |
898 |
1.16 |
|
|
|
12 |
A' |
912 |
826 |
0.43 |
|
|
|
13 |
A' |
786 |
712 |
6.36 |
|
|
|
14 |
A' |
709 |
642 |
4.06 |
|
|
|
15 |
A' |
467 |
423 |
1.12 |
|
|
|
16 |
A' |
67 |
61 |
4.68 |
|
|
|
17 |
A" |
3301 |
2989 |
2.14 |
|
|
|
18 |
A" |
3241 |
2935 |
11.58 |
|
|
|
19 |
A" |
1589 |
1439 |
25.18 |
|
|
|
20 |
A" |
1417 |
1283 |
0.11 |
|
|
|
21 |
A" |
1362 |
1233 |
0.41 |
|
|
|
22 |
A" |
1327 |
1202 |
0.01 |
|
|
|
23 |
A" |
1128 |
1022 |
112.41 |
|
|
|
24 |
A" |
1094 |
990 |
4.17 |
|
|
|
25 |
A" |
947 |
858 |
0.00 |
|
|
|
26 |
A" |
720 |
652 |
0.01 |
|
|
|
27 |
A" |
483 |
437 |
6.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21443.2 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 19419.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.546 |
0.035 |
|
-0.567 |
2 |
C |
0.520 |
0.037 |
|
0.740 |
3 |
C |
-0.498 |
-0.016 |
|
-0.381 |
4 |
C |
-0.498 |
-0.561 |
|
-0.381 |
5 |
C |
-0.454 |
0.681 |
|
-0.017 |
6 |
H |
0.234 |
0.089 |
|
0.050 |
7 |
H |
0.228 |
0.089 |
|
0.054 |
8 |
H |
0.256 |
0.092 |
|
0.124 |
9 |
H |
0.256 |
0.092 |
|
0.124 |
10 |
H |
0.252 |
-0.268 |
|
0.127 |
11 |
H |
0.252 |
-0.268 |
|
0.127 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.316 |
-3.045 |
0.000 |
3.062 |
CHELPG |
0.309 |
-3.065 |
0.000 |
3.080 |
AIM |
|
|
|
|
ESP |
0.335 |
-3.065 |
0.000 |
3.083 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.809 |
0.435 |
0.000 |
y |
0.435 |
-37.764 |
0.000 |
z |
0.000 |
0.000 |
-29.066 |
|
Traceless |
| x | y | z |
x |
4.606 |
0.435 |
0.000 |
y |
0.435 |
-8.827 |
0.000 |
z |
0.000 |
0.000 |
4.220 |
|
Polar |
3z2-r2 | 8.441 |
x2-y2 | 8.955 |
xy | 0.435 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.537 |
-0.107 |
0.000 |
y |
-0.107 |
6.278 |
0.000 |
z |
0.000 |
0.000 |
5.658 |
<r2> (average value of r
2) Å
2
<r2> |
106.907 |
(<r2>)1/2 |
10.340 |