Vibrational Frequencies calculated at LSDA/6-31G**
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 |
3196 |
3137 |
2.18 |
|
|
|
2 |
A |
3109 |
3051 |
5.21 |
|
|
|
3 |
A |
3056 |
2999 |
23.90 |
|
|
|
4 |
A |
3056 |
2998 |
5.80 |
|
|
|
5 |
A |
3024 |
2967 |
21.07 |
|
|
|
6 |
A |
2988 |
2932 |
14.22 |
|
|
|
7 |
A |
2954 |
2899 |
54.71 |
|
|
|
8 |
A |
2943 |
2888 |
38.71 |
|
|
|
9 |
A |
1728 |
1696 |
52.15 |
|
|
|
10 |
A |
1459 |
1432 |
5.03 |
|
|
|
11 |
A |
1436 |
1410 |
1.86 |
|
|
|
12 |
A |
1431 |
1404 |
4.17 |
|
|
|
13 |
A |
1408 |
1381 |
10.58 |
|
|
|
14 |
A |
1386 |
1360 |
52.46 |
|
|
|
15 |
A |
1349 |
1324 |
3.69 |
|
|
|
16 |
A |
1290 |
1266 |
7.43 |
|
|
|
17 |
A |
1241 |
1218 |
56.95 |
|
|
|
18 |
A |
1224 |
1201 |
10.06 |
|
|
|
19 |
A |
1184 |
1162 |
7.54 |
|
|
|
20 |
A |
1169 |
1147 |
4.91 |
|
|
|
21 |
A |
1053 |
1033 |
46.66 |
|
|
|
22 |
A |
1040 |
1021 |
1.41 |
|
|
|
23 |
A |
1019 |
1000 |
5.87 |
|
|
|
24 |
A |
998 |
979 |
12.84 |
|
|
|
25 |
A |
969 |
951 |
13.35 |
|
|
|
26 |
A |
946 |
928 |
3.93 |
|
|
|
27 |
A |
913 |
896 |
18.63 |
|
|
|
28 |
A |
849 |
833 |
2.73 |
|
|
|
29 |
A |
698 |
685 |
23.32 |
|
|
|
30 |
A |
664 |
651 |
2.26 |
|
|
|
31 |
A |
636 |
624 |
1.55 |
|
|
|
32 |
A |
548 |
538 |
1.60 |
|
|
|
33 |
A |
325 |
319 |
2.31 |
|
|
|
34 |
A |
223 |
219 |
6.47 |
|
|
|
35 |
A |
171 |
168 |
3.62 |
|
|
|
36 |
A |
153 |
150 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25917.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 25433.1 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.061 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
H |
0.139 |
|
|
|
4 |
O |
-0.428 |
|
|
|
5 |
C |
-0.316 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.144 |
|
|
|
8 |
C |
-0.195 |
|
|
|
9 |
H |
0.106 |
|
|
|
10 |
C |
-0.499 |
|
|
|
11 |
H |
0.166 |
|
|
|
12 |
H |
0.154 |
|
|
|
13 |
H |
0.165 |
|
|
|
14 |
C |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.299 |
0.549 |
0.128 |
0.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.848 |
1.134 |
-0.028 |
y |
1.134 |
-37.046 |
-0.219 |
z |
-0.028 |
-0.219 |
-36.978 |
|
Traceless |
| x | y | z |
x |
5.164 |
1.134 |
-0.028 |
y |
1.134 |
-2.632 |
-0.219 |
z |
-0.028 |
-0.219 |
-2.531 |
|
Polar |
3z2-r2 | -5.062 |
x2-y2 | 5.197 |
xy | 1.134 |
xz | -0.028 |
yz | -0.219 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.063 |
-0.508 |
0.039 |
y |
-0.508 |
8.415 |
-0.007 |
z |
0.039 |
-0.007 |
5.964 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |