Vibrational Frequencies calculated at B1B95/3-21G
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' |
3176 |
3038 |
11.29 |
|
|
|
2 |
A' |
3121 |
2986 |
9.06 |
|
|
|
3 |
A' |
3098 |
2964 |
6.47 |
|
|
|
4 |
A' |
1569 |
1501 |
9.62 |
|
|
|
5 |
A' |
1558 |
1491 |
3.35 |
|
|
|
6 |
A' |
1464 |
1400 |
18.08 |
|
|
|
7 |
A' |
1382 |
1322 |
15.04 |
|
|
|
8 |
A' |
1155 |
1105 |
8.64 |
|
|
|
9 |
A' |
1136 |
1087 |
34.34 |
|
|
|
10 |
A' |
1029 |
985 |
13.45 |
|
|
|
11 |
A' |
853 |
816 |
1.72 |
|
|
|
12 |
A' |
473 |
452 |
9.84 |
|
|
|
13 |
A' |
284 |
272 |
0.84 |
|
|
|
14 |
A" |
3194 |
3056 |
26.14 |
|
|
|
15 |
A" |
3168 |
3031 |
0.48 |
|
|
|
16 |
A" |
1549 |
1482 |
9.70 |
|
|
|
17 |
A" |
1305 |
1248 |
0.53 |
|
|
|
18 |
A" |
1156 |
1106 |
4.99 |
|
|
|
19 |
A" |
842 |
806 |
3.49 |
|
|
|
20 |
A" |
216 |
206 |
0.44 |
|
|
|
21 |
A" |
76 |
73 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15900.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15212.4 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.647 |
|
|
|
2 |
C |
-0.189 |
|
|
|
3 |
O |
-0.233 |
|
|
|
4 |
O |
-0.112 |
|
|
|
5 |
H |
0.224 |
|
|
|
6 |
H |
0.237 |
|
|
|
7 |
H |
0.237 |
|
|
|
8 |
H |
0.241 |
|
|
|
9 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.281 |
2.534 |
0.000 |
2.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.790 |
-0.909 |
0.000 |
y |
-0.909 |
-24.743 |
0.000 |
z |
0.000 |
0.000 |
-22.836 |
|
Traceless |
| x | y | z |
x |
-1.000 |
-0.909 |
0.000 |
y |
-0.909 |
-0.930 |
0.000 |
z |
0.000 |
0.000 |
1.931 |
|
Polar |
3z2-r2 | 3.861 |
x2-y2 | -0.047 |
xy | -0.909 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.087 |
1.026 |
0.000 |
y |
1.026 |
4.017 |
0.000 |
z |
0.000 |
0.000 |
3.234 |
<r2> (average value of r
2) Å
2
<r2> |
90.868 |
(<r2>)1/2 |
9.532 |