Vibrational Frequencies calculated at B3LYP/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 |
3154 |
3043 |
23.00 |
|
|
|
2 |
A |
3147 |
3036 |
25.01 |
|
|
|
3 |
A |
3145 |
3035 |
14.55 |
|
|
|
4 |
A |
3133 |
3023 |
25.12 |
|
|
|
5 |
A |
3076 |
2968 |
6.82 |
|
|
|
6 |
A |
3051 |
2944 |
68.02 |
|
|
|
7 |
A |
3045 |
2938 |
47.15 |
|
|
|
8 |
A |
3039 |
2932 |
46.43 |
|
|
|
9 |
A |
1570 |
1515 |
0.24 |
|
|
|
10 |
A |
1560 |
1505 |
3.10 |
|
|
|
11 |
A |
1554 |
1500 |
2.40 |
|
|
|
12 |
A |
1550 |
1496 |
4.32 |
|
|
|
13 |
A |
1460 |
1408 |
16.30 |
|
|
|
14 |
A |
1424 |
1374 |
40.12 |
|
|
|
15 |
A |
1390 |
1341 |
1.38 |
|
|
|
16 |
A |
1379 |
1330 |
18.34 |
|
|
|
17 |
A |
1313 |
1267 |
8.86 |
|
|
|
18 |
A |
1246 |
1202 |
9.64 |
|
|
|
19 |
A |
1212 |
1169 |
0.09 |
|
|
|
20 |
A |
1161 |
1120 |
16.72 |
|
|
|
21 |
A |
1140 |
1100 |
33.55 |
|
|
|
22 |
A |
1118 |
1079 |
36.24 |
|
|
|
23 |
A |
1108 |
1069 |
109.93 |
|
|
|
24 |
A |
1021 |
985 |
14.97 |
|
|
|
25 |
A |
991 |
956 |
42.57 |
|
|
|
26 |
A |
927 |
895 |
12.34 |
|
|
|
27 |
A |
903 |
872 |
3.90 |
|
|
|
28 |
A |
838 |
808 |
28.23 |
|
|
|
29 |
A |
809 |
780 |
15.38 |
|
|
|
30 |
A |
686 |
662 |
2.88 |
|
|
|
31 |
A |
630 |
608 |
4.21 |
|
|
|
32 |
A |
457 |
441 |
13.24 |
|
|
|
33 |
A |
336 |
324 |
3.23 |
|
|
|
34 |
A |
237 |
228 |
0.87 |
|
|
|
35 |
A |
220 |
212 |
0.66 |
|
|
|
36 |
A |
32 |
31 |
11.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26528.9 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 25597.7 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.561 |
|
|
-0.583 |
2 |
H |
0.200 |
|
|
0.146 |
3 |
H |
0.200 |
|
|
0.151 |
4 |
H |
0.206 |
|
|
0.184 |
5 |
C |
0.254 |
|
|
0.582 |
6 |
H |
0.195 |
|
|
0.012 |
7 |
O |
-0.484 |
|
|
-0.453 |
8 |
O |
-0.483 |
|
|
-0.424 |
9 |
C |
-0.173 |
|
|
0.000 |
10 |
H |
0.210 |
|
|
0.100 |
11 |
H |
0.197 |
|
|
0.070 |
12 |
C |
-0.162 |
|
|
0.077 |
13 |
H |
0.196 |
|
|
0.063 |
14 |
H |
0.205 |
|
|
0.074 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.153 |
-0.069 |
0.294 |
1.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.176 |
-0.071 |
0.320 |
1.221 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.692 |
-0.063 |
-1.143 |
y |
-0.063 |
-41.422 |
1.189 |
z |
-1.143 |
1.189 |
-35.591 |
|
Traceless |
| x | y | z |
x |
7.814 |
-0.063 |
-1.143 |
y |
-0.063 |
-8.280 |
1.189 |
z |
-1.143 |
1.189 |
0.466 |
|
Polar |
3z2-r2 | 0.932 |
x2-y2 | 10.730 |
xy | -0.063 |
xz | -1.143 |
yz | 1.189 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.098 |
-0.061 |
-0.341 |
y |
-0.061 |
5.860 |
0.075 |
z |
-0.341 |
0.075 |
5.945 |
<r2> (average value of r
2) Å
2
<r2> |
150.778 |
(<r2>)1/2 |
12.279 |