Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3169 |
3152 |
7.29 |
|
|
|
2 |
A' |
3093 |
3077 |
1.23 |
|
|
|
3 |
A' |
3075 |
3059 |
4.98 |
|
|
|
4 |
A' |
2237 |
2225 |
38.59 |
|
|
|
5 |
A' |
1466 |
1458 |
0.93 |
|
|
|
6 |
A' |
1336 |
1329 |
0.23 |
|
|
|
7 |
A' |
1174 |
1167 |
0.89 |
|
|
|
8 |
A' |
1105 |
1099 |
0.56 |
|
|
|
9 |
A' |
1032 |
1026 |
7.82 |
|
|
|
10 |
A' |
922 |
917 |
23.22 |
|
|
|
11 |
A' |
793 |
788 |
1.97 |
|
|
|
12 |
A' |
729 |
725 |
5.33 |
|
|
|
13 |
A' |
508 |
505 |
1.31 |
|
|
|
14 |
A' |
206 |
205 |
3.60 |
|
|
|
15 |
A" |
3155 |
3139 |
0.16 |
|
|
|
16 |
A" |
3073 |
3057 |
13.63 |
|
|
|
17 |
A" |
1439 |
1431 |
2.30 |
|
|
|
18 |
A" |
1168 |
1162 |
0.84 |
|
|
|
19 |
A" |
1072 |
1067 |
1.93 |
|
|
|
20 |
A" |
1047 |
1042 |
7.87 |
|
|
|
21 |
A" |
851 |
847 |
0.23 |
|
|
|
22 |
A" |
791 |
786 |
8.91 |
|
|
|
23 |
A" |
526 |
524 |
0.36 |
|
|
|
24 |
A" |
208 |
207 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17086.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 16996.3 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.159 |
|
|
|
2 |
H |
0.159 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
C |
0.106 |
|
|
|
7 |
N |
-0.524 |
|
|
|
8 |
C |
0.193 |
|
|
|
9 |
C |
-0.300 |
|
|
|
10 |
C |
-0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.786 |
2.338 |
0.000 |
4.450 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.354 |
3.793 |
0.000 |
y |
3.793 |
-30.138 |
0.000 |
z |
0.000 |
0.000 |
-29.885 |
|
Traceless |
| x | y | z |
x |
-7.342 |
3.793 |
0.000 |
y |
3.793 |
3.482 |
0.000 |
z |
0.000 |
0.000 |
3.861 |
|
Polar |
3z2-r2 | 7.721 |
x2-y2 | -7.216 |
xy | 3.793 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
117.113 |
(<r2>)1/2 |
10.822 |