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 |
3113 |
3052 |
22.13 |
|
|
|
2 |
A |
3086 |
3025 |
39.35 |
|
|
|
3 |
A |
3068 |
3008 |
2.70 |
|
|
|
4 |
A |
3031 |
2972 |
23.53 |
|
|
|
5 |
A |
3030 |
2971 |
4.97 |
|
|
|
6 |
A |
2978 |
2920 |
31.84 |
|
|
|
7 |
A |
2975 |
2917 |
13.56 |
|
|
|
8 |
A |
2289 |
2244 |
8.01 |
|
|
|
9 |
A |
1715 |
1682 |
2.00 |
|
|
|
10 |
A |
1491 |
1462 |
8.91 |
|
|
|
11 |
A |
1480 |
1451 |
6.58 |
|
|
|
12 |
A |
1455 |
1427 |
7.62 |
|
|
|
13 |
A |
1412 |
1384 |
1.55 |
|
|
|
14 |
A |
1343 |
1317 |
1.72 |
|
|
|
15 |
A |
1320 |
1295 |
0.39 |
|
|
|
16 |
A |
1288 |
1263 |
8.81 |
|
|
|
17 |
A |
1214 |
1190 |
0.12 |
|
|
|
18 |
A |
1122 |
1100 |
0.66 |
|
|
|
19 |
A |
1058 |
1037 |
3.56 |
|
|
|
20 |
A |
1052 |
1031 |
0.06 |
|
|
|
21 |
A |
979 |
960 |
28.40 |
|
|
|
22 |
A |
946 |
928 |
10.84 |
|
|
|
23 |
A |
920 |
902 |
3.03 |
|
|
|
24 |
A |
884 |
866 |
0.63 |
|
|
|
25 |
A |
746 |
731 |
0.67 |
|
|
|
26 |
A |
558 |
547 |
0.74 |
|
|
|
27 |
A |
445 |
436 |
0.40 |
|
|
|
28 |
A |
368 |
360 |
0.53 |
|
|
|
29 |
A |
284 |
279 |
0.94 |
|
|
|
30 |
A |
257 |
252 |
4.60 |
|
|
|
31 |
A |
204 |
200 |
1.16 |
|
|
|
32 |
A |
130 |
128 |
3.53 |
|
|
|
33 |
A |
63 |
62 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23152.6 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22698.8 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 |
0.167 |
|
|
|
2 |
H |
0.171 |
|
|
|
3 |
H |
0.165 |
|
|
|
4 |
C |
-0.503 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
C |
-0.087 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
C |
-0.088 |
|
|
|
9 |
C |
-0.408 |
|
|
|
10 |
N |
-0.463 |
|
|
|
11 |
C |
0.358 |
|
|
|
12 |
H |
0.201 |
|
|
|
13 |
H |
0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.537 |
2.214 |
0.252 |
4.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.777 |
-6.261 |
-1.586 |
y |
-6.261 |
-36.470 |
-1.127 |
z |
-1.586 |
-1.127 |
-34.446 |
|
Traceless |
| x | y | z |
x |
-9.319 |
-6.261 |
-1.586 |
y |
-6.261 |
3.141 |
-1.127 |
z |
-1.586 |
-1.127 |
6.178 |
|
Polar |
3z2-r2 | 12.356 |
x2-y2 | -8.307 |
xy | -6.261 |
xz | -1.586 |
yz | -1.127 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.988 |
0.429 |
-0.833 |
y |
0.429 |
6.731 |
-0.367 |
z |
-0.833 |
-0.367 |
6.535 |
<r2> (average value of r
2) Å
2
<r2> |
235.552 |
(<r2>)1/2 |
15.348 |