Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3702 |
3629 |
19.70 |
|
|
|
2 |
A |
3686 |
3614 |
10.08 |
|
|
|
3 |
A |
3603 |
3532 |
33.67 |
|
|
|
4 |
A |
3023 |
2963 |
61.57 |
|
|
|
5 |
A |
3017 |
2958 |
48.78 |
|
|
|
6 |
A |
2984 |
2925 |
48.26 |
|
|
|
7 |
A |
2962 |
2904 |
46.87 |
|
|
|
8 |
A |
2946 |
2888 |
62.88 |
|
|
|
9 |
A |
1518 |
1489 |
6.33 |
|
|
|
10 |
A |
1503 |
1473 |
9.94 |
|
|
|
11 |
A |
1442 |
1414 |
0.66 |
|
|
|
12 |
A |
1433 |
1405 |
48.42 |
|
|
|
13 |
A |
1411 |
1383 |
28.55 |
|
|
|
14 |
A |
1358 |
1331 |
7.56 |
|
|
|
15 |
A |
1315 |
1289 |
44.40 |
|
|
|
16 |
A |
1263 |
1238 |
18.38 |
|
|
|
17 |
A |
1237 |
1213 |
16.17 |
|
|
|
18 |
A |
1207 |
1183 |
0.76 |
|
|
|
19 |
A |
1188 |
1164 |
30.12 |
|
|
|
20 |
A |
1115 |
1093 |
15.75 |
|
|
|
21 |
A |
1074 |
1053 |
55.95 |
|
|
|
22 |
A |
1040 |
1020 |
101.25 |
|
|
|
23 |
A |
1037 |
1017 |
88.62 |
|
|
|
24 |
A |
971 |
952 |
23.22 |
|
|
|
25 |
A |
926 |
908 |
9.37 |
|
|
|
26 |
A |
807 |
791 |
13.92 |
|
|
|
27 |
A |
641 |
628 |
28.07 |
|
|
|
28 |
A |
476 |
467 |
104.30 |
|
|
|
29 |
A |
473 |
464 |
23.20 |
|
|
|
30 |
A |
399 |
391 |
2.89 |
|
|
|
31 |
A |
272 |
266 |
6.61 |
|
|
|
32 |
A |
249 |
244 |
13.46 |
|
|
|
33 |
A |
219 |
215 |
117.45 |
|
|
|
34 |
A |
200 |
196 |
77.53 |
|
|
|
35 |
A |
161 |
157 |
25.51 |
|
|
|
36 |
A |
93 |
91 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25473.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 24973.8 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.136 |
|
|
|
2 |
H |
0.158 |
|
|
|
3 |
C |
-0.083 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
C |
0.106 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
C |
-0.070 |
|
|
|
9 |
H |
0.391 |
|
|
|
10 |
O |
-0.610 |
|
|
|
11 |
H |
0.398 |
|
|
|
12 |
O |
-0.623 |
|
|
|
13 |
H |
0.397 |
|
|
|
14 |
O |
-0.623 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.423 |
-2.029 |
-0.694 |
2.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.799 |
3.929 |
-3.295 |
y |
3.929 |
-38.153 |
-0.424 |
z |
-3.295 |
-0.424 |
-35.353 |
|
Traceless |
| x | y | z |
x |
7.954 |
3.929 |
-3.295 |
y |
3.929 |
-6.077 |
-0.424 |
z |
-3.295 |
-0.424 |
-1.877 |
|
Polar |
3z2-r2 | -3.754 |
x2-y2 | 9.354 |
xy | 3.929 |
xz | -3.295 |
yz | -0.424 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.164 |
0.093 |
0.000 |
y |
0.093 |
6.397 |
-0.157 |
z |
0.000 |
-0.157 |
6.125 |
<r2> (average value of r
2) Å
2
<r2> |
175.517 |
(<r2>)1/2 |
13.248 |