Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3138 |
3001 |
27.11 |
|
|
|
2 |
A' |
3069 |
2935 |
25.64 |
|
|
|
3 |
A' |
3058 |
2925 |
0.34 |
|
|
|
4 |
A' |
3048 |
2916 |
22.47 |
|
|
|
5 |
A' |
2399 |
2294 |
11.71 |
|
|
|
6 |
A' |
1511 |
1446 |
9.17 |
|
|
|
7 |
A' |
1500 |
1434 |
1.80 |
|
|
|
8 |
A' |
1474 |
1410 |
4.58 |
|
|
|
9 |
A' |
1428 |
1366 |
3.90 |
|
|
|
10 |
A' |
1399 |
1338 |
2.67 |
|
|
|
11 |
A' |
1313 |
1256 |
0.86 |
|
|
|
12 |
A' |
1126 |
1077 |
3.45 |
|
|
|
13 |
A' |
1064 |
1018 |
0.12 |
|
|
|
14 |
A' |
972 |
930 |
2.21 |
|
|
|
15 |
A' |
895 |
856 |
2.03 |
|
|
|
16 |
A' |
544 |
520 |
0.86 |
|
|
|
17 |
A' |
356 |
341 |
0.09 |
|
|
|
18 |
A' |
170 |
163 |
6.27 |
|
|
|
19 |
A" |
3128 |
2992 |
51.35 |
|
|
|
20 |
A" |
3110 |
2974 |
0.28 |
|
|
|
21 |
A" |
3093 |
2959 |
0.17 |
|
|
|
22 |
A" |
1503 |
1438 |
10.14 |
|
|
|
23 |
A" |
1336 |
1278 |
0.02 |
|
|
|
24 |
A" |
1269 |
1213 |
0.02 |
|
|
|
25 |
A" |
1135 |
1086 |
0.22 |
|
|
|
26 |
A" |
882 |
843 |
0.21 |
|
|
|
27 |
A" |
749 |
717 |
4.03 |
|
|
|
28 |
A" |
396 |
379 |
0.31 |
|
|
|
29 |
A" |
233 |
223 |
0.03 |
|
|
|
30 |
A" |
97 |
93 |
4.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22696.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21709.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.243 |
|
|
|
2 |
C |
0.047 |
|
|
|
3 |
C |
-0.211 |
|
|
|
4 |
C |
-0.262 |
|
|
|
5 |
C |
-0.322 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.132 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.154 |
0.062 |
0.000 |
4.155 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.727 |
0.933 |
0.000 |
y |
0.933 |
-30.042 |
0.000 |
z |
0.000 |
0.000 |
-30.275 |
|
Traceless |
| x | y | z |
x |
-12.569 |
0.933 |
0.000 |
y |
0.933 |
6.460 |
0.000 |
z |
0.000 |
0.000 |
6.109 |
|
Polar |
3z2-r2 | 12.218 |
x2-y2 | -12.686 |
xy | 0.933 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.265 |
-0.247 |
0.000 |
y |
-0.247 |
6.116 |
0.000 |
z |
0.000 |
0.000 |
5.710 |
<r2> (average value of r
2) Å
2
<r2> |
158.749 |
(<r2>)1/2 |
12.600 |