Vibrational Frequencies calculated at B1B95/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3508 |
3098 |
15.01 |
|
|
|
2 |
A1 |
3347 |
2956 |
34.61 |
|
|
|
3 |
A1 |
1811 |
1599 |
8.88 |
|
|
|
4 |
A1 |
1524 |
1346 |
15.28 |
|
|
|
5 |
A1 |
1417 |
1251 |
6.82 |
|
|
|
6 |
A1 |
1340 |
1183 |
8.35 |
|
|
|
7 |
A1 |
1072 |
947 |
1.44 |
|
|
|
8 |
A1 |
938 |
828 |
9.07 |
|
|
|
9 |
A2 |
1179 |
1041 |
0.00 |
|
|
|
10 |
A2 |
902 |
796 |
0.00 |
|
|
|
11 |
A2 |
553 |
488 |
0.00 |
|
|
|
12 |
B1 |
3449 |
3045 |
19.04 |
|
|
|
13 |
B1 |
1041 |
919 |
4.62 |
|
|
|
14 |
B1 |
820 |
724 |
4.71 |
|
|
|
15 |
B1 |
301 |
266 |
35.79 |
|
|
|
16 |
B2 |
3490 |
3081 |
1.09 |
|
|
|
17 |
B2 |
1873 |
1654 |
1.71 |
|
|
|
18 |
B2 |
1393 |
1230 |
3.38 |
|
|
|
19 |
B2 |
1269 |
1121 |
7.80 |
|
|
|
20 |
B2 |
1097 |
969 |
11.57 |
|
|
|
21 |
B2 |
948 |
837 |
66.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16635.7 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 14689.3 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.014 |
|
|
|
2 |
N |
-0.251 |
|
|
|
3 |
N |
-0.251 |
|
|
|
4 |
C |
0.005 |
|
|
|
5 |
C |
0.005 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.106 |
|
|
|
9 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.186 |
0.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.947 |
0.000 |
0.000 |
y |
0.000 |
-32.009 |
0.000 |
z |
0.000 |
0.000 |
-21.334 |
|
Traceless |
| x | y | z |
x |
0.725 |
0.000 |
0.000 |
y |
0.000 |
-8.369 |
0.000 |
z |
0.000 |
0.000 |
7.644 |
|
Polar |
3z2-r2 | 15.288 |
x2-y2 | 6.063 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.595 |
0.000 |
0.000 |
y |
0.000 |
2.582 |
0.000 |
z |
0.000 |
0.000 |
5.156 |
<r2> (average value of r
2) Å
2
<r2> |
77.945 |
(<r2>)1/2 |
8.829 |