Vibrational Frequencies calculated at B97D3/aug-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 |
A' |
3398 |
3398 |
5.32 |
|
|
|
2 |
A' |
3052 |
3052 |
43.79 |
|
|
|
3 |
A' |
2973 |
2973 |
85.18 |
|
|
|
4 |
A' |
2968 |
2968 |
28.56 |
|
|
|
5 |
A' |
2957 |
2957 |
15.37 |
|
|
|
6 |
A' |
1616 |
1616 |
18.38 |
|
|
|
7 |
A' |
1457 |
1457 |
3.93 |
|
|
|
8 |
A' |
1443 |
1443 |
0.90 |
|
|
|
9 |
A' |
1435 |
1435 |
0.06 |
|
|
|
10 |
A' |
1361 |
1361 |
3.93 |
|
|
|
11 |
A' |
1352 |
1352 |
3.90 |
|
|
|
12 |
A' |
1282 |
1282 |
6.62 |
|
|
|
13 |
A' |
1108 |
1108 |
2.46 |
|
|
|
14 |
A' |
1061 |
1061 |
15.28 |
|
|
|
15 |
A' |
1013 |
1013 |
0.27 |
|
|
|
16 |
A' |
890 |
890 |
76.48 |
|
|
|
17 |
A' |
814 |
814 |
88.52 |
|
|
|
18 |
A' |
439 |
439 |
2.85 |
|
|
|
19 |
A' |
265 |
265 |
3.85 |
|
|
|
20 |
A" |
3482 |
3482 |
0.14 |
|
|
|
21 |
A" |
3045 |
3045 |
77.22 |
|
|
|
22 |
A" |
3017 |
3017 |
40.07 |
|
|
|
23 |
A" |
2989 |
2989 |
1.95 |
|
|
|
24 |
A" |
1448 |
1448 |
6.25 |
|
|
|
25 |
A" |
1353 |
1353 |
0.23 |
|
|
|
26 |
A" |
1287 |
1287 |
0.69 |
|
|
|
27 |
A" |
1206 |
1206 |
0.01 |
|
|
|
28 |
A" |
1011 |
1011 |
0.04 |
|
|
|
29 |
A" |
841 |
841 |
0.84 |
|
|
|
30 |
A" |
727 |
727 |
1.79 |
|
|
|
31 |
A" |
270 |
270 |
34.81 |
|
|
|
32 |
A" |
215 |
215 |
6.64 |
|
|
|
33 |
A" |
118 |
118 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25944.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 25944.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.584 |
|
|
|
2 |
C |
0.790 |
|
|
|
3 |
C |
0.847 |
|
|
|
4 |
N |
-0.219 |
|
|
|
5 |
H |
-0.229 |
|
|
|
6 |
H |
-0.190 |
|
|
|
7 |
H |
-0.190 |
|
|
|
8 |
H |
-0.312 |
|
|
|
9 |
H |
-0.312 |
|
|
|
10 |
H |
-0.336 |
|
|
|
11 |
H |
-0.336 |
|
|
|
12 |
H |
-0.048 |
|
|
|
13 |
H |
-0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.066 |
1.383 |
0.000 |
1.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.008 |
-2.018 |
0.000 |
y |
-2.018 |
-33.177 |
0.000 |
z |
0.000 |
0.000 |
-26.095 |
|
Traceless |
| x | y | z |
x |
2.628 |
-2.018 |
0.000 |
y |
-2.018 |
-6.625 |
0.000 |
z |
0.000 |
0.000 |
3.998 |
|
Polar |
3z2-r2 | 7.995 |
x2-y2 | 6.168 |
xy | -2.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.457 |
0.800 |
0.000 |
y |
0.800 |
8.283 |
0.000 |
z |
0.000 |
0.000 |
6.975 |
<r2> (average value of r
2) Å
2
<r2> |
114.301 |
(<r2>)1/2 |
10.691 |