Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3277 |
3139 |
2.72 |
|
|
|
2 |
A' |
3202 |
3066 |
0.47 |
|
|
|
3 |
A' |
3176 |
3041 |
2.79 |
|
|
|
4 |
A' |
2376 |
2275 |
31.06 |
|
|
|
5 |
A' |
1500 |
1437 |
0.69 |
|
|
|
6 |
A' |
1383 |
1324 |
0.34 |
|
|
|
7 |
A' |
1232 |
1179 |
1.22 |
|
|
|
8 |
A' |
1135 |
1087 |
0.45 |
|
|
|
9 |
A' |
1068 |
1023 |
4.05 |
|
|
|
10 |
A' |
989 |
947 |
22.42 |
|
|
|
11 |
A' |
813 |
779 |
1.98 |
|
|
|
12 |
A' |
761 |
729 |
2.25 |
|
|
|
13 |
A' |
536 |
513 |
0.27 |
|
|
|
14 |
A' |
213 |
204 |
4.20 |
|
|
|
15 |
A" |
3264 |
3125 |
0.19 |
|
|
|
16 |
A" |
3172 |
3038 |
7.96 |
|
|
|
17 |
A" |
1460 |
1398 |
3.14 |
|
|
|
18 |
A" |
1195 |
1145 |
0.44 |
|
|
|
19 |
A" |
1110 |
1063 |
1.60 |
|
|
|
20 |
A" |
1084 |
1038 |
5.42 |
|
|
|
21 |
A" |
929 |
890 |
0.92 |
|
|
|
22 |
A" |
831 |
796 |
7.11 |
|
|
|
23 |
A" |
561 |
537 |
0.88 |
|
|
|
24 |
A" |
218 |
209 |
2.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17740.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16989.6 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.146 |
|
|
|
2 |
H |
0.146 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
C |
-0.180 |
|
|
|
7 |
N |
-0.343 |
|
|
|
8 |
C |
0.295 |
|
|
|
9 |
C |
-0.266 |
|
|
|
10 |
C |
-0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.852 |
4.105 |
0.000 |
4.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.300 |
-0.471 |
0.000 |
y |
-0.471 |
-36.858 |
0.000 |
z |
0.000 |
0.000 |
-28.552 |
|
Traceless |
| x | y | z |
x |
5.405 |
-0.471 |
0.000 |
y |
-0.471 |
-8.932 |
0.000 |
z |
0.000 |
0.000 |
3.527 |
|
Polar |
3z2-r2 | 7.053 |
x2-y2 | 9.558 |
xy | -0.471 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.337 |
0.389 |
0.000 |
y |
0.389 |
8.498 |
0.000 |
z |
0.000 |
0.000 |
5.435 |
<r2> (average value of r
2) Å
2
<r2> |
113.053 |
(<r2>)1/2 |
10.633 |