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' |
3160 |
3009 |
21.27 |
|
|
|
2 |
A' |
3072 |
2926 |
15.78 |
|
|
|
3 |
A' |
3008 |
2865 |
51.08 |
|
|
|
4 |
A' |
3000 |
2857 |
37.08 |
|
|
|
5 |
A' |
2410 |
2295 |
0.94 |
|
|
|
6 |
A' |
1534 |
1461 |
5.36 |
|
|
|
7 |
A' |
1508 |
1436 |
0.36 |
|
|
|
8 |
A' |
1506 |
1434 |
8.31 |
|
|
|
9 |
A' |
1465 |
1395 |
10.12 |
|
|
|
10 |
A' |
1420 |
1352 |
21.79 |
|
|
|
11 |
A' |
1394 |
1327 |
55.34 |
|
|
|
12 |
A' |
1203 |
1146 |
219.38 |
|
|
|
13 |
A' |
1164 |
1109 |
21.93 |
|
|
|
14 |
A' |
1072 |
1021 |
19.84 |
|
|
|
15 |
A' |
967 |
921 |
10.31 |
|
|
|
16 |
A' |
916 |
873 |
3.94 |
|
|
|
17 |
A' |
561 |
534 |
0.71 |
|
|
|
18 |
A' |
429 |
408 |
1.35 |
|
|
|
19 |
A' |
305 |
291 |
2.07 |
|
|
|
20 |
A' |
134 |
128 |
3.52 |
|
|
|
21 |
A" |
3164 |
3013 |
21.44 |
|
|
|
22 |
A" |
3048 |
2903 |
0.15 |
|
|
|
23 |
A" |
3039 |
2894 |
71.01 |
|
|
|
24 |
A" |
1496 |
1425 |
8.64 |
|
|
|
25 |
A" |
1320 |
1257 |
4.18 |
|
|
|
26 |
A" |
1269 |
1208 |
3.47 |
|
|
|
27 |
A" |
1190 |
1133 |
6.90 |
|
|
|
28 |
A" |
1036 |
987 |
1.44 |
|
|
|
29 |
A" |
830 |
791 |
0.64 |
|
|
|
30 |
A" |
371 |
353 |
1.31 |
|
|
|
31 |
A" |
247 |
236 |
0.32 |
|
|
|
32 |
A" |
115 |
110 |
7.72 |
|
|
|
33 |
A" |
62 |
59 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23708.6 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 22577.7 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.620 |
|
|
|
2 |
C |
0.056 |
|
|
|
3 |
O |
-0.333 |
|
|
|
4 |
C |
0.166 |
|
|
|
5 |
C |
0.062 |
|
|
|
6 |
N |
-0.467 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.179 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
H |
0.133 |
|
|
|
11 |
H |
0.133 |
|
|
|
12 |
H |
0.174 |
|
|
|
13 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.752 |
1.689 |
0.000 |
5.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.931 |
6.302 |
0.000 |
y |
6.302 |
-39.441 |
0.000 |
z |
0.000 |
0.000 |
-35.765 |
|
Traceless |
| x | y | z |
x |
-5.327 |
6.302 |
0.000 |
y |
6.302 |
-0.093 |
0.000 |
z |
0.000 |
0.000 |
5.421 |
|
Polar |
3z2-r2 | 10.841 |
x2-y2 | -3.489 |
xy | 6.302 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.920 |
-1.713 |
0.000 |
y |
-1.713 |
8.898 |
0.000 |
z |
0.000 |
0.000 |
6.478 |
<r2> (average value of r
2) Å
2
<r2> |
231.215 |
(<r2>)1/2 |
15.206 |