Vibrational Frequencies calculated at HF/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' |
3913 |
3555 |
119.90 |
|
|
|
2 |
A' |
3428 |
3114 |
0.50 |
|
|
|
3 |
A' |
3408 |
3096 |
2.83 |
|
|
|
4 |
A' |
3395 |
3085 |
5.96 |
|
|
|
5 |
A' |
1729 |
1571 |
10.50 |
|
|
|
6 |
A' |
1616 |
1468 |
13.44 |
|
|
|
7 |
A' |
1532 |
1392 |
12.32 |
|
|
|
8 |
A' |
1530 |
1390 |
24.34 |
|
|
|
9 |
A' |
1398 |
1270 |
2.60 |
|
|
|
10 |
A' |
1270 |
1154 |
1.70 |
|
|
|
11 |
A' |
1219 |
1107 |
31.84 |
|
|
|
12 |
A' |
1131 |
1028 |
57.80 |
|
|
|
13 |
A' |
1119 |
1017 |
0.51 |
|
|
|
14 |
A' |
1018 |
925 |
6.45 |
|
|
|
15 |
A' |
1001 |
910 |
13.12 |
|
|
|
16 |
A" |
1016 |
923 |
5.32 |
|
|
|
17 |
A" |
980 |
891 |
2.67 |
|
|
|
18 |
A" |
846 |
769 |
112.29 |
|
|
|
19 |
A" |
743 |
675 |
22.56 |
|
|
|
20 |
A" |
684 |
622 |
0.06 |
|
|
|
21 |
A" |
555 |
504 |
77.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16765.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15233.2 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.127 |
|
|
|
2 |
C |
-0.228 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
H |
0.110 |
|
|
|
6 |
C |
-0.216 |
|
|
|
7 |
N |
-0.123 |
|
|
|
8 |
H |
0.248 |
|
|
|
9 |
N |
-0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.294 |
0.839 |
0.000 |
2.443 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.939 |
2.901 |
0.000 |
y |
2.901 |
-22.263 |
0.000 |
z |
0.000 |
0.000 |
-32.467 |
|
Traceless |
| x | y | z |
x |
-2.574 |
2.901 |
0.000 |
y |
2.901 |
8.940 |
0.000 |
z |
0.000 |
0.000 |
-6.366 |
|
Polar |
3z2-r2 | -12.731 |
x2-y2 | -7.676 |
xy | 2.901 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.912 |
0.204 |
0.000 |
y |
0.204 |
7.307 |
0.000 |
z |
0.000 |
0.000 |
4.084 |
<r2> (average value of r
2) Å
2
<r2> |
78.785 |
(<r2>)1/2 |
8.876 |