Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3374 |
3058 |
2.84 |
|
|
|
2 |
A' |
3358 |
3044 |
9.39 |
|
|
|
3 |
A' |
3347 |
3034 |
14.10 |
|
|
|
4 |
A' |
3338 |
3026 |
8.43 |
|
|
|
5 |
A' |
3324 |
3013 |
0.53 |
|
|
|
6 |
A' |
1906 |
1728 |
198.23 |
|
|
|
7 |
A' |
1780 |
1613 |
2.74 |
|
|
|
8 |
A' |
1766 |
1601 |
46.95 |
|
|
|
9 |
A' |
1641 |
1488 |
0.84 |
|
|
|
10 |
A' |
1608 |
1457 |
16.10 |
|
|
|
11 |
A' |
1455 |
1319 |
7.19 |
|
|
|
12 |
A' |
1343 |
1217 |
11.09 |
|
|
|
13 |
A' |
1293 |
1172 |
20.90 |
|
|
|
14 |
A' |
1250 |
1133 |
64.03 |
|
|
|
15 |
A' |
1216 |
1103 |
25.26 |
|
|
|
16 |
A' |
1161 |
1052 |
1.46 |
|
|
|
17 |
A' |
1110 |
1006 |
2.31 |
|
|
|
18 |
A' |
1085 |
983 |
1.28 |
|
|
|
19 |
A' |
896 |
813 |
23.12 |
|
|
|
20 |
A' |
729 |
661 |
15.57 |
|
|
|
21 |
A' |
670 |
608 |
0.06 |
|
|
|
22 |
A' |
483 |
438 |
0.25 |
|
|
|
23 |
A' |
282 |
256 |
2.30 |
|
|
|
24 |
A" |
1134 |
1027 |
0.05 |
|
|
|
25 |
A" |
1120 |
1015 |
0.00 |
|
|
|
26 |
A" |
1073 |
973 |
5.27 |
|
|
|
27 |
A" |
956 |
866 |
0.01 |
|
|
|
28 |
A" |
856 |
776 |
68.86 |
|
|
|
29 |
A" |
758 |
687 |
30.93 |
|
|
|
30 |
A" |
524 |
475 |
4.20 |
|
|
|
31 |
A" |
461 |
418 |
0.02 |
|
|
|
32 |
A" |
274 |
248 |
0.05 |
|
|
|
33 |
A" |
108 |
98 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22839.4 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20701.7 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.096 |
|
|
|
2 |
C |
-0.141 |
|
|
|
3 |
C |
-0.064 |
|
|
|
4 |
C |
-0.070 |
|
|
|
5 |
C |
-0.077 |
|
|
|
6 |
C |
-0.116 |
|
|
|
7 |
N |
0.188 |
|
|
|
8 |
O |
-0.341 |
|
|
|
9 |
H |
0.115 |
|
|
|
10 |
H |
0.103 |
|
|
|
11 |
H |
0.102 |
|
|
|
12 |
H |
0.101 |
|
|
|
13 |
H |
0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.087 |
-3.262 |
0.000 |
3.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.991 |
2.503 |
0.000 |
y |
2.503 |
-48.702 |
0.000 |
z |
0.000 |
0.000 |
-48.567 |
|
Traceless |
| x | y | z |
x |
6.644 |
2.503 |
0.000 |
y |
2.503 |
-3.423 |
0.000 |
z |
0.000 |
0.000 |
-3.220 |
|
Polar |
3z2-r2 | -6.441 |
x2-y2 | 6.711 |
xy | 2.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.542 |
-1.396 |
0.000 |
y |
-1.396 |
14.260 |
0.000 |
z |
0.000 |
0.000 |
6.346 |
<r2> (average value of r
2) Å
2
<r2> |
245.483 |
(<r2>)1/2 |
15.668 |