Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3162 |
3011 |
39.62 |
|
|
|
2 |
A |
3160 |
3009 |
27.24 |
|
|
|
3 |
A |
3158 |
3008 |
12.94 |
|
|
|
4 |
A |
3156 |
3005 |
0.29 |
|
|
|
5 |
A |
3090 |
2943 |
8.83 |
|
|
|
6 |
A |
3071 |
2925 |
10.82 |
|
|
|
7 |
A |
3069 |
2922 |
19.99 |
|
|
|
8 |
A |
1786 |
1701 |
265.55 |
|
|
|
9 |
A |
1519 |
1447 |
9.50 |
|
|
|
10 |
A |
1511 |
1439 |
9.16 |
|
|
|
11 |
A |
1500 |
1428 |
1.48 |
|
|
|
12 |
A |
1494 |
1423 |
0.08 |
|
|
|
13 |
A |
1435 |
1366 |
22.07 |
|
|
|
14 |
A |
1422 |
1355 |
24.10 |
|
|
|
15 |
A |
1385 |
1319 |
31.56 |
|
|
|
16 |
A |
1369 |
1304 |
1.92 |
|
|
|
17 |
A |
1219 |
1161 |
21.11 |
|
|
|
18 |
A |
1184 |
1128 |
23.70 |
|
|
|
19 |
A |
1175 |
1119 |
9.31 |
|
|
|
20 |
A |
1002 |
954 |
11.77 |
|
|
|
21 |
A |
956 |
910 |
0.00 |
|
|
|
22 |
A |
941 |
897 |
1.07 |
|
|
|
23 |
A |
938 |
893 |
548.52 |
|
|
|
24 |
A |
890 |
847 |
87.96 |
|
|
|
25 |
A |
642 |
612 |
0.58 |
|
|
|
26 |
A |
500 |
477 |
0.52 |
|
|
|
27 |
A |
435 |
414 |
4.56 |
|
|
|
28 |
A |
334 |
318 |
0.59 |
|
|
|
29 |
A |
300 |
285 |
0.78 |
|
|
|
30 |
A |
246 |
234 |
0.97 |
|
|
|
31 |
A |
237 |
226 |
0.02 |
|
|
|
32 |
A |
181 |
173 |
0.41 |
|
|
|
33 |
A |
16i |
15i |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23225.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22117.6 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.163 |
|
|
|
2 |
C |
0.100 |
|
|
|
3 |
H |
0.162 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
C |
-0.512 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.172 |
|
|
|
9 |
H |
0.174 |
|
|
|
10 |
C |
-0.512 |
|
|
|
11 |
O |
-0.051 |
|
|
|
12 |
O |
-0.028 |
|
|
|
13 |
N |
-0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.146 |
0.001 |
-0.876 |
3.265 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.713 |
-0.001 |
0.267 |
y |
-0.001 |
-34.815 |
0.002 |
z |
0.267 |
0.002 |
-37.373 |
|
Traceless |
| x | y | z |
x |
-3.618 |
-0.001 |
0.267 |
y |
-0.001 |
3.727 |
0.002 |
z |
0.267 |
0.002 |
-0.109 |
|
Polar |
3z2-r2 | -0.218 |
x2-y2 | -4.897 |
xy | -0.001 |
xz | 0.267 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.482 |
-0.000 |
-0.017 |
y |
-0.000 |
6.960 |
-0.000 |
z |
-0.017 |
-0.000 |
6.663 |
<r2> (average value of r
2) Å
2
<r2> |
191.225 |
(<r2>)1/2 |
13.828 |