Vibrational Frequencies calculated at B1B95/6-31G
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' |
3229 |
3080 |
19.49 |
|
|
|
2 |
A' |
3184 |
3037 |
19.04 |
|
|
|
3 |
A' |
3156 |
3010 |
22.04 |
|
|
|
4 |
A' |
3093 |
2950 |
19.23 |
|
|
|
5 |
A' |
3026 |
2886 |
98.56 |
|
|
|
6 |
A' |
2989 |
2851 |
73.93 |
|
|
|
7 |
A' |
1545 |
1474 |
11.38 |
|
|
|
8 |
A' |
1528 |
1457 |
0.46 |
|
|
|
9 |
A' |
1514 |
1444 |
7.74 |
|
|
|
10 |
A' |
1422 |
1356 |
10.69 |
|
|
|
11 |
A' |
1327 |
1266 |
4.05 |
|
|
|
12 |
A' |
1204 |
1149 |
12.01 |
|
|
|
13 |
A' |
1165 |
1111 |
127.99 |
|
|
|
14 |
A' |
1108 |
1057 |
25.58 |
|
|
|
15 |
A' |
1001 |
955 |
48.77 |
|
|
|
16 |
A' |
925 |
882 |
2.88 |
|
|
|
17 |
A' |
843 |
804 |
13.97 |
|
|
|
18 |
A' |
632 |
603 |
8.54 |
|
|
|
19 |
A' |
477 |
455 |
1.07 |
|
|
|
20 |
A' |
410 |
391 |
13.65 |
|
|
|
21 |
A' |
264 |
252 |
3.51 |
|
|
|
22 |
A" |
3182 |
3034 |
31.30 |
|
|
|
23 |
A" |
3020 |
2881 |
18.37 |
|
|
|
24 |
A" |
1533 |
1462 |
4.86 |
|
|
|
25 |
A" |
1449 |
1382 |
4.31 |
|
|
|
26 |
A" |
1412 |
1346 |
2.12 |
|
|
|
27 |
A" |
1398 |
1333 |
0.37 |
|
|
|
28 |
A" |
1330 |
1269 |
0.32 |
|
|
|
29 |
A" |
1275 |
1216 |
19.81 |
|
|
|
30 |
A" |
1235 |
1177 |
3.98 |
|
|
|
31 |
A" |
1090 |
1039 |
5.07 |
|
|
|
32 |
A" |
1025 |
978 |
105.13 |
|
|
|
33 |
A" |
928 |
885 |
16.61 |
|
|
|
34 |
A" |
881 |
840 |
14.89 |
|
|
|
35 |
A" |
450 |
429 |
10.89 |
|
|
|
36 |
A" |
256 |
244 |
2.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27252.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 25990.9 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.141 |
|
|
|
2 |
O |
-0.508 |
|
|
|
3 |
O |
-0.508 |
|
|
|
4 |
C |
-0.081 |
|
|
|
5 |
C |
-0.081 |
|
|
|
6 |
C |
-0.326 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.187 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.187 |
|
|
|
12 |
H |
0.148 |
|
|
|
13 |
H |
0.193 |
|
|
|
14 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.960 |
2.456 |
0.000 |
2.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.594 |
2.192 |
0.000 |
y |
2.192 |
-34.563 |
0.000 |
z |
0.000 |
0.000 |
-39.525 |
|
Traceless |
| x | y | z |
x |
1.450 |
2.192 |
0.000 |
y |
2.192 |
2.997 |
0.000 |
z |
0.000 |
0.000 |
-4.447 |
|
Polar |
3z2-r2 | -8.894 |
x2-y2 | -1.031 |
xy | 2.192 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.251 |
0.441 |
0.000 |
y |
0.441 |
7.397 |
0.000 |
z |
0.000 |
0.000 |
6.739 |
<r2> (average value of r
2) Å
2
<r2> |
141.258 |
(<r2>)1/2 |
11.885 |