Vibrational Frequencies calculated at B97D3/aug-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' |
3123 |
3075 |
2.81 |
|
|
|
2 |
A' |
3100 |
3052 |
7.63 |
|
|
|
3 |
A' |
3059 |
3013 |
27.27 |
|
|
|
4 |
A' |
2986 |
2940 |
20.93 |
|
|
|
5 |
A' |
2951 |
2906 |
18.17 |
|
|
|
6 |
A' |
2245 |
2211 |
28.02 |
|
|
|
7 |
A' |
1646 |
1620 |
29.56 |
|
|
|
8 |
A' |
1480 |
1457 |
4.65 |
|
|
|
9 |
A' |
1430 |
1408 |
16.60 |
|
|
|
10 |
A' |
1391 |
1370 |
3.95 |
|
|
|
11 |
A' |
1352 |
1332 |
7.40 |
|
|
|
12 |
A' |
1310 |
1290 |
2.19 |
|
|
|
13 |
A' |
1271 |
1251 |
1.19 |
|
|
|
14 |
A' |
1089 |
1073 |
1.87 |
|
|
|
15 |
A' |
1049 |
1033 |
6.62 |
|
|
|
16 |
A' |
972 |
957 |
0.91 |
|
|
|
17 |
A' |
877 |
864 |
5.10 |
|
|
|
18 |
A' |
569 |
560 |
0.62 |
|
|
|
19 |
A' |
501 |
494 |
0.01 |
|
|
|
20 |
A' |
257 |
253 |
1.18 |
|
|
|
21 |
A' |
141 |
139 |
4.12 |
|
|
|
22 |
A" |
3050 |
3004 |
27.32 |
|
|
|
23 |
A" |
2967 |
2922 |
8.78 |
|
|
|
24 |
A" |
1476 |
1453 |
7.48 |
|
|
|
25 |
A" |
1263 |
1244 |
0.27 |
|
|
|
26 |
A" |
1079 |
1062 |
1.47 |
|
|
|
27 |
A" |
969 |
954 |
30.98 |
|
|
|
28 |
A" |
831 |
818 |
6.69 |
|
|
|
29 |
A" |
719 |
708 |
0.41 |
|
|
|
30 |
A" |
473 |
466 |
4.44 |
|
|
|
31 |
A" |
273 |
268 |
0.01 |
|
|
|
32 |
A" |
173 |
170 |
0.06 |
|
|
|
33 |
A" |
118 |
117 |
3.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23095.1 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22741.7 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.789 |
|
|
|
2 |
C |
0.709 |
|
|
|
3 |
H |
0.101 |
|
|
|
4 |
C |
0.182 |
|
|
|
5 |
H |
0.020 |
|
|
|
6 |
C |
-0.509 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.126 |
|
|
|
9 |
C |
0.101 |
|
|
|
10 |
H |
0.018 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.164 |
|
|
|
13 |
C |
-0.415 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.203 |
-4.546 |
0.000 |
5.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.465 |
7.059 |
0.000 |
y |
7.059 |
-46.034 |
0.000 |
z |
0.000 |
0.000 |
-37.407 |
|
Traceless |
| x | y | z |
x |
3.255 |
7.059 |
0.000 |
y |
7.059 |
-8.098 |
0.000 |
z |
0.000 |
0.000 |
4.843 |
|
Polar |
3z2-r2 | 9.686 |
x2-y2 | 7.568 |
xy | 7.059 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.849 |
-2.145 |
0.000 |
y |
-2.145 |
14.703 |
0.000 |
z |
0.000 |
0.000 |
7.333 |
<r2> (average value of r
2) Å
2
<r2> |
227.327 |
(<r2>)1/2 |
15.077 |