Vibrational Frequencies calculated at LSDA/6-31G
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' |
3115 |
3052 |
12.20 |
|
|
|
2 |
A' |
3106 |
3043 |
1.07 |
|
|
|
3 |
A' |
3084 |
3021 |
5.18 |
|
|
|
4 |
A' |
2975 |
2915 |
6.90 |
|
|
|
5 |
A' |
2259 |
2214 |
25.70 |
|
|
|
6 |
A' |
1702 |
1667 |
25.76 |
|
|
|
7 |
A' |
1463 |
1433 |
25.94 |
|
|
|
8 |
A' |
1399 |
1371 |
18.69 |
|
|
|
9 |
A' |
1312 |
1285 |
1.09 |
|
|
|
10 |
A' |
1295 |
1269 |
0.03 |
|
|
|
11 |
A' |
1150 |
1127 |
0.35 |
|
|
|
12 |
A' |
1072 |
1050 |
9.49 |
|
|
|
13 |
A' |
915 |
897 |
13.44 |
|
|
|
14 |
A' |
558 |
546 |
0.12 |
|
|
|
15 |
A' |
391 |
383 |
1.20 |
|
|
|
16 |
A' |
171 |
168 |
2.97 |
|
|
|
17 |
A" |
3044 |
2982 |
5.20 |
|
|
|
18 |
A" |
1451 |
1422 |
17.92 |
|
|
|
19 |
A" |
1057 |
1036 |
1.61 |
|
|
|
20 |
A" |
967 |
947 |
53.20 |
|
|
|
21 |
A" |
820 |
804 |
0.20 |
|
|
|
22 |
A" |
490 |
480 |
4.01 |
|
|
|
23 |
A" |
203 |
199 |
2.80 |
|
|
|
24 |
A" |
170 |
166 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17084.2 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 16737.3 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.187 |
|
|
|
2 |
H |
0.202 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
C |
-0.578 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
C |
-0.055 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
C |
-0.113 |
|
|
|
9 |
N |
-0.232 |
|
|
|
10 |
C |
0.001 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.707 |
-0.755 |
0.000 |
4.767 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.853 |
0.911 |
0.000 |
y |
0.911 |
-26.958 |
0.000 |
z |
0.000 |
0.000 |
-30.565 |
|
Traceless |
| x | y | z |
x |
-9.092 |
0.911 |
0.000 |
y |
0.911 |
7.251 |
0.000 |
z |
0.000 |
0.000 |
1.840 |
|
Polar |
3z2-r2 | 3.681 |
x2-y2 | -10.895 |
xy | 0.911 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.218 |
-1.877 |
0.000 |
y |
-1.877 |
6.224 |
0.000 |
z |
0.000 |
0.000 |
3.529 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |