Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3100 |
2953 |
44.46 |
|
|
|
2 |
A1 |
2944 |
2804 |
213.07 |
|
|
|
3 |
A1 |
1517 |
1446 |
29.44 |
|
|
|
4 |
A1 |
1503 |
1431 |
0.21 |
|
|
|
5 |
A1 |
1217 |
1160 |
25.80 |
|
|
|
6 |
A1 |
864 |
823 |
26.84 |
|
|
|
7 |
A1 |
374 |
356 |
10.28 |
|
|
|
8 |
A2 |
3147 |
2998 |
0.00 |
|
|
|
9 |
A2 |
1496 |
1425 |
0.00 |
|
|
|
10 |
A2 |
1079 |
1028 |
0.00 |
|
|
|
11 |
A2 |
246 |
234 |
0.00 |
|
|
|
12 |
E |
3150 |
3001 |
43.83 |
|
|
|
12 |
E |
3150 |
3001 |
43.63 |
|
|
|
13 |
E |
3098 |
2951 |
37.55 |
|
|
|
13 |
E |
3098 |
2951 |
37.60 |
|
|
|
14 |
E |
2932 |
2793 |
56.97 |
|
|
|
14 |
E |
2932 |
2793 |
56.86 |
|
|
|
15 |
E |
1522 |
1450 |
14.97 |
|
|
|
15 |
E |
1522 |
1450 |
14.99 |
|
|
|
16 |
E |
1494 |
1423 |
7.45 |
|
|
|
16 |
E |
1494 |
1423 |
7.42 |
|
|
|
17 |
E |
1459 |
1390 |
0.56 |
|
|
|
17 |
E |
1459 |
1390 |
0.56 |
|
|
|
18 |
E |
1335 |
1271 |
15.96 |
|
|
|
18 |
E |
1335 |
1271 |
15.98 |
|
|
|
19 |
E |
1133 |
1079 |
8.90 |
|
|
|
19 |
E |
1133 |
1079 |
8.91 |
|
|
|
20 |
E |
1086 |
1035 |
17.98 |
|
|
|
20 |
E |
1086 |
1035 |
17.96 |
|
|
|
21 |
E |
437 |
417 |
0.01 |
|
|
|
21 |
E |
437 |
417 |
0.01 |
|
|
|
22 |
E |
275 |
262 |
0.58 |
|
|
|
22 |
E |
275 |
262 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26664.9 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 25401.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.168 |
|
|
|
2 |
C |
-0.372 |
|
|
|
3 |
C |
-0.372 |
|
|
|
4 |
C |
-0.372 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.133 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.148 |
|
|
|
13 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.665 |
0.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.233 |
0.000 |
0.000 |
y |
0.000 |
-26.233 |
0.000 |
z |
0.000 |
0.000 |
-30.252 |
|
Traceless |
| x | y | z |
x |
2.009 |
0.000 |
0.000 |
y |
0.000 |
2.009 |
0.000 |
z |
0.000 |
0.000 |
-4.018 |
|
Polar |
3z2-r2 | -8.037 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.073 |
0.000 |
0.000 |
y |
0.000 |
7.072 |
-0.001 |
z |
0.000 |
-0.001 |
6.567 |
<r2> (average value of r
2) Å
2
<r2> |
90.319 |
(<r2>)1/2 |
9.504 |