Vibrational Frequencies calculated at B1B95/3-21G
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' |
3481 |
3330 |
0.56 |
|
|
|
2 |
A' |
3136 |
3000 |
32.34 |
|
|
|
3 |
A' |
3083 |
2949 |
52.50 |
|
|
|
4 |
A' |
2948 |
2821 |
151.03 |
|
|
|
5 |
A' |
1588 |
1519 |
1.71 |
|
|
|
6 |
A' |
1554 |
1487 |
17.26 |
|
|
|
7 |
A' |
1504 |
1439 |
1.83 |
|
|
|
8 |
A' |
1274 |
1219 |
1.33 |
|
|
|
9 |
A' |
1188 |
1137 |
0.82 |
|
|
|
10 |
A' |
948 |
907 |
0.58 |
|
|
|
11 |
A' |
693 |
663 |
150.18 |
|
|
|
12 |
A' |
370 |
354 |
14.48 |
|
|
|
13 |
A' |
247 |
236 |
4.24 |
|
|
|
14 |
A" |
3135 |
3000 |
21.07 |
|
|
|
15 |
A" |
3083 |
2950 |
20.63 |
|
|
|
16 |
A" |
2943 |
2815 |
43.31 |
|
|
|
17 |
A" |
1578 |
1510 |
11.45 |
|
|
|
18 |
A" |
1545 |
1478 |
9.82 |
|
|
|
19 |
A" |
1513 |
1448 |
4.00 |
|
|
|
20 |
A" |
1478 |
1414 |
0.20 |
|
|
|
21 |
A" |
1166 |
1116 |
30.10 |
|
|
|
22 |
A" |
1119 |
1070 |
0.61 |
|
|
|
23 |
A" |
1046 |
1001 |
12.18 |
|
|
|
24 |
A" |
254 |
243 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20436.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 19552.0 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.590 |
|
|
|
2 |
H |
0.283 |
|
|
|
3 |
C |
-0.440 |
|
|
|
4 |
C |
-0.440 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.214 |
|
|
|
8 |
H |
0.214 |
|
|
|
9 |
H |
0.211 |
|
|
|
10 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.014 |
-0.376 |
0.000 |
1.081 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.759 |
-2.231 |
0.000 |
y |
-2.231 |
-20.700 |
0.000 |
z |
0.000 |
0.000 |
-18.993 |
|
Traceless |
| x | y | z |
x |
-0.912 |
-2.231 |
0.000 |
y |
-2.231 |
-0.825 |
0.000 |
z |
0.000 |
0.000 |
1.737 |
|
Polar |
3z2-r2 | 3.473 |
x2-y2 | -0.058 |
xy | -2.231 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.670 |
-0.173 |
0.000 |
y |
-0.173 |
3.982 |
0.000 |
z |
0.000 |
0.000 |
4.718 |
<r2> (average value of r
2) Å
2
<r2> |
57.512 |
(<r2>)1/2 |
7.584 |