Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3183 |
3072 |
5.51 |
|
|
|
2 |
A' |
3066 |
2959 |
7.76 |
|
|
|
3 |
A' |
1555 |
1500 |
9.96 |
|
|
|
4 |
A' |
1474 |
1423 |
5.63 |
|
|
|
5 |
A' |
1377 |
1329 |
81.05 |
|
|
|
6 |
A' |
1147 |
1107 |
0.25 |
|
|
|
7 |
A' |
955 |
921 |
79.65 |
|
|
|
8 |
A' |
820 |
792 |
65.02 |
|
|
|
9 |
A' |
657 |
634 |
50.44 |
|
|
|
10 |
A' |
343 |
331 |
3.16 |
|
|
|
11 |
A" |
3130 |
3020 |
20.34 |
|
|
|
12 |
A" |
1539 |
1485 |
12.53 |
|
|
|
13 |
A" |
1142 |
1102 |
0.03 |
|
|
|
14 |
A" |
347 |
335 |
3.79 |
|
|
|
15 |
A" |
170 |
164 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10452.9 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 10086.0 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.365 |
|
|
0.243 |
2 |
O |
-0.336 |
|
|
-0.255 |
3 |
H |
0.230 |
|
|
0.006 |
4 |
H |
0.217 |
|
|
0.026 |
5 |
H |
0.217 |
|
|
0.026 |
6 |
N |
0.304 |
|
|
0.070 |
7 |
O |
-0.268 |
|
|
-0.117 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.128 |
-0.129 |
0.000 |
2.132 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.000 |
-0.171 |
0.000 |
2.008 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.082 |
0.668 |
0.000 |
y |
0.668 |
-25.660 |
0.000 |
z |
0.000 |
0.000 |
-21.736 |
|
Traceless |
| x | y | z |
x |
2.616 |
0.668 |
0.000 |
y |
0.668 |
-4.251 |
0.000 |
z |
0.000 |
0.000 |
1.634 |
|
Polar |
3z2-r2 | 3.268 |
x2-y2 | 4.578 |
xy | 0.668 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.888 |
-1.814 |
0.000 |
y |
-1.814 |
3.973 |
0.000 |
z |
0.000 |
0.000 |
2.168 |
<r2> (average value of r
2) Å
2
<r2> |
68.170 |
(<r2>)1/2 |
8.257 |