Vibrational Frequencies calculated at B97D3/cc-pVTZ
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' |
3456 |
3408 |
0.44 |
|
|
|
2 |
A' |
3042 |
2999 |
41.47 |
|
|
|
3 |
A' |
2989 |
2948 |
57.40 |
|
|
|
4 |
A' |
2862 |
2822 |
188.86 |
|
|
|
5 |
A' |
1488 |
1467 |
1.54 |
|
|
|
6 |
A' |
1464 |
1443 |
9.29 |
|
|
|
7 |
A' |
1438 |
1418 |
0.44 |
|
|
|
8 |
A' |
1243 |
1226 |
0.13 |
|
|
|
9 |
A' |
1162 |
1145 |
7.57 |
|
|
|
10 |
A' |
923 |
910 |
1.15 |
|
|
|
11 |
A' |
758 |
747 |
110.55 |
|
|
|
12 |
A' |
378 |
373 |
5.44 |
|
|
|
13 |
A' |
261 |
257 |
2.31 |
|
|
|
14 |
A" |
3041 |
2998 |
31.43 |
|
|
|
15 |
A" |
2990 |
2948 |
28.98 |
|
|
|
16 |
A" |
2856 |
2816 |
56.94 |
|
|
|
17 |
A" |
1489 |
1468 |
10.34 |
|
|
|
18 |
A" |
1457 |
1437 |
2.92 |
|
|
|
19 |
A" |
1445 |
1425 |
5.82 |
|
|
|
20 |
A" |
1410 |
1390 |
3.98 |
|
|
|
21 |
A" |
1132 |
1116 |
33.32 |
|
|
|
22 |
A" |
1077 |
1062 |
0.00 |
|
|
|
23 |
A" |
1014 |
1000 |
9.66 |
|
|
|
24 |
A" |
232 |
229 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19803.2 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19526.0 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.184 |
|
|
|
2 |
H |
0.103 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
C |
-0.160 |
|
|
|
5 |
H |
0.040 |
|
|
|
6 |
H |
0.040 |
|
|
|
7 |
H |
0.080 |
|
|
|
8 |
H |
0.080 |
|
|
|
9 |
H |
0.081 |
|
|
|
10 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.831 |
-0.254 |
0.000 |
0.869 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.898 |
-2.053 |
0.000 |
y |
-2.053 |
-21.436 |
0.000 |
z |
0.000 |
0.000 |
-19.971 |
|
Traceless |
| x | y | z |
x |
-0.194 |
-2.053 |
0.000 |
y |
-2.053 |
-1.002 |
0.000 |
z |
0.000 |
0.000 |
1.196 |
|
Polar |
3z2-r2 | 2.392 |
x2-y2 | 0.538 |
xy | -2.053 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.911 |
-0.002 |
0.000 |
y |
-0.002 |
5.205 |
0.000 |
z |
0.000 |
0.000 |
6.175 |
<r2> (average value of r
2) Å
2
<r2> |
57.517 |
(<r2>)1/2 |
7.584 |