Vibrational Frequencies calculated at B97D3/TZVP
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' |
3675 |
3622 |
57.84 |
|
|
|
2 |
A' |
3160 |
3115 |
4.21 |
|
|
|
3 |
A' |
3153 |
3107 |
17.51 |
|
|
|
4 |
A' |
3130 |
3085 |
8.73 |
|
|
|
5 |
A' |
3106 |
3061 |
19.94 |
|
|
|
6 |
A' |
1604 |
1581 |
77.60 |
|
|
|
7 |
A' |
1581 |
1558 |
76.22 |
|
|
|
8 |
A' |
1475 |
1454 |
92.84 |
|
|
|
9 |
A' |
1457 |
1436 |
62.11 |
|
|
|
10 |
A' |
1349 |
1329 |
38.57 |
|
|
|
11 |
A' |
1302 |
1283 |
28.56 |
|
|
|
12 |
A' |
1290 |
1271 |
59.37 |
|
|
|
13 |
A' |
1178 |
1161 |
137.20 |
|
|
|
14 |
A' |
1152 |
1135 |
29.09 |
|
|
|
15 |
A' |
1087 |
1071 |
25.89 |
|
|
|
16 |
A' |
1042 |
1027 |
3.41 |
|
|
|
17 |
A' |
984 |
970 |
7.06 |
|
|
|
18 |
A' |
843 |
831 |
15.26 |
|
|
|
19 |
A' |
632 |
623 |
2.16 |
|
|
|
20 |
A' |
558 |
550 |
0.66 |
|
|
|
21 |
A' |
413 |
407 |
16.53 |
|
|
|
22 |
A" |
936 |
923 |
0.10 |
|
|
|
23 |
A" |
917 |
904 |
0.45 |
|
|
|
24 |
A" |
837 |
825 |
0.10 |
|
|
|
25 |
A" |
751 |
740 |
60.77 |
|
|
|
26 |
A" |
703 |
693 |
0.28 |
|
|
|
27 |
A" |
547 |
539 |
52.31 |
|
|
|
28 |
A" |
482 |
475 |
64.75 |
|
|
|
29 |
A" |
405 |
399 |
0.35 |
|
|
|
30 |
A" |
201 |
198 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19973.7 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 19686.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.075 |
|
|
|
2 |
C |
0.043 |
|
|
|
3 |
C |
-0.080 |
|
|
|
4 |
C |
-0.128 |
|
|
|
5 |
C |
-0.024 |
|
|
|
6 |
C |
-0.161 |
|
|
|
7 |
O |
-0.260 |
|
|
|
8 |
H |
0.118 |
|
|
|
9 |
H |
0.096 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.088 |
|
|
|
12 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.457 |
-1.194 |
0.000 |
1.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.848 |
-2.115 |
0.000 |
y |
-2.115 |
-36.707 |
0.000 |
z |
0.000 |
0.000 |
-42.962 |
|
Traceless |
| x | y | z |
x |
1.986 |
-2.115 |
0.000 |
y |
-2.115 |
3.698 |
0.000 |
z |
0.000 |
0.000 |
-5.684 |
|
Polar |
3z2-r2 | -11.368 |
x2-y2 | -1.141 |
xy | -2.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.976 |
0.011 |
0.000 |
y |
0.011 |
12.844 |
0.000 |
z |
0.000 |
0.000 |
5.400 |
<r2> (average value of r
2) Å
2
<r2> |
177.467 |
(<r2>)1/2 |
13.322 |