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 |
3192 |
3044 |
25.53 |
|
|
|
2 |
A |
3191 |
3043 |
14.00 |
|
|
|
3 |
A |
3181 |
3034 |
13.02 |
|
|
|
4 |
A |
3164 |
3017 |
29.08 |
|
|
|
5 |
A |
3089 |
2946 |
19.89 |
|
|
|
6 |
A |
3088 |
2945 |
34.41 |
|
|
|
7 |
A |
3065 |
2923 |
50.05 |
|
|
|
8 |
A |
3048 |
2907 |
65.74 |
|
|
|
9 |
A |
1557 |
1485 |
0.40 |
|
|
|
10 |
A |
1541 |
1470 |
4.14 |
|
|
|
11 |
A |
1526 |
1455 |
5.57 |
|
|
|
12 |
A |
1525 |
1455 |
5.43 |
|
|
|
13 |
A |
1457 |
1389 |
41.59 |
|
|
|
14 |
A |
1429 |
1363 |
25.98 |
|
|
|
15 |
A |
1392 |
1328 |
1.12 |
|
|
|
16 |
A |
1383 |
1319 |
5.04 |
|
|
|
17 |
A |
1337 |
1275 |
5.57 |
|
|
|
18 |
A |
1254 |
1196 |
13.66 |
|
|
|
19 |
A |
1219 |
1163 |
2.31 |
|
|
|
20 |
A |
1195 |
1140 |
33.66 |
|
|
|
21 |
A |
1147 |
1093 |
13.85 |
|
|
|
22 |
A |
1140 |
1087 |
101.77 |
|
|
|
23 |
A |
1121 |
1069 |
34.37 |
|
|
|
24 |
A |
1040 |
992 |
26.06 |
|
|
|
25 |
A |
1020 |
973 |
31.31 |
|
|
|
26 |
A |
964 |
919 |
38.37 |
|
|
|
27 |
A |
904 |
862 |
3.01 |
|
|
|
28 |
A |
852 |
812 |
30.71 |
|
|
|
29 |
A |
819 |
781 |
25.51 |
|
|
|
30 |
A |
687 |
656 |
1.87 |
|
|
|
31 |
A |
641 |
612 |
4.68 |
|
|
|
32 |
A |
479 |
457 |
11.50 |
|
|
|
33 |
A |
335 |
319 |
6.57 |
|
|
|
34 |
A |
236 |
225 |
1.54 |
|
|
|
35 |
A |
217 |
207 |
1.35 |
|
|
|
36 |
A |
57 |
54 |
12.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26744.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 25506.3 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 |
-0.435 |
|
|
|
2 |
H |
0.169 |
|
|
|
3 |
H |
0.172 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
C |
0.270 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
O |
-0.529 |
|
|
|
8 |
O |
-0.512 |
|
|
|
9 |
C |
-0.108 |
|
|
|
10 |
H |
0.187 |
|
|
|
11 |
H |
0.170 |
|
|
|
12 |
C |
-0.067 |
|
|
|
13 |
H |
0.173 |
|
|
|
14 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.313 |
-0.232 |
-0.110 |
1.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.616 |
0.079 |
-0.933 |
y |
0.079 |
-41.989 |
1.362 |
z |
-0.933 |
1.362 |
-35.515 |
|
Traceless |
| x | y | z |
x |
9.136 |
0.079 |
-0.933 |
y |
0.079 |
-9.424 |
1.362 |
z |
-0.933 |
1.362 |
0.288 |
|
Polar |
3z2-r2 | 0.577 |
x2-y2 | 12.373 |
xy | 0.079 |
xz | -0.933 |
yz | 1.362 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.373 |
-0.053 |
-0.286 |
y |
-0.053 |
6.187 |
0.076 |
z |
-0.286 |
0.076 |
6.174 |
<r2> (average value of r
2) Å
2
<r2> |
151.033 |
(<r2>)1/2 |
12.290 |