Vibrational Frequencies calculated at LSDA/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 |
3617 |
3558 |
44.21 |
|
|
|
2 |
A |
3514 |
3456 |
35.94 |
|
|
|
3 |
A |
3478 |
3421 |
18.48 |
|
|
|
4 |
A |
3087 |
3037 |
9.66 |
|
|
|
5 |
A |
3071 |
3021 |
14.63 |
|
|
|
6 |
A |
2993 |
2944 |
10.60 |
|
|
|
7 |
A |
2917 |
2869 |
40.20 |
|
|
|
8 |
A |
2897 |
2850 |
37.08 |
|
|
|
9 |
A |
1780 |
1751 |
323.52 |
|
|
|
10 |
A |
1599 |
1573 |
176.11 |
|
|
|
11 |
A |
1528 |
1503 |
7.56 |
|
|
|
12 |
A |
1508 |
1483 |
13.05 |
|
|
|
13 |
A |
1494 |
1470 |
12.70 |
|
|
|
14 |
A |
1436 |
1413 |
192.21 |
|
|
|
15 |
A |
1411 |
1388 |
19.87 |
|
|
|
16 |
A |
1388 |
1366 |
93.16 |
|
|
|
17 |
A |
1318 |
1297 |
13.08 |
|
|
|
18 |
A |
1276 |
1255 |
1.60 |
|
|
|
19 |
A |
1205 |
1185 |
18.25 |
|
|
|
20 |
A |
1160 |
1141 |
1.84 |
|
|
|
21 |
A |
1103 |
1085 |
2.85 |
|
|
|
22 |
A |
1045 |
1028 |
11.64 |
|
|
|
23 |
A |
1002 |
986 |
0.26 |
|
|
|
24 |
A |
903 |
888 |
4.67 |
|
|
|
25 |
A |
841 |
828 |
1.81 |
|
|
|
26 |
A |
793 |
780 |
97.52 |
|
|
|
27 |
A |
554 |
545 |
10.70 |
|
|
|
28 |
A |
554 |
545 |
148.70 |
|
|
|
29 |
A |
532 |
524 |
12.95 |
|
|
|
30 |
A |
460 |
452 |
1.23 |
|
|
|
31 |
A |
371 |
365 |
0.07 |
|
|
|
32 |
A |
354 |
349 |
203.38 |
|
|
|
33 |
A |
275 |
271 |
0.57 |
|
|
|
34 |
A |
200 |
196 |
5.26 |
|
|
|
35 |
A |
94 |
93 |
0.80 |
|
|
|
36 |
A |
17 |
17 |
4.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25887.8 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 25463.2 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 LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.656 |
|
|
|
2 |
H |
0.229 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
C |
-0.272 |
|
|
|
6 |
H |
0.216 |
|
|
|
7 |
H |
0.216 |
|
|
|
8 |
N |
-0.657 |
|
|
|
9 |
H |
0.328 |
|
|
|
10 |
N |
-0.760 |
|
|
|
11 |
H |
0.329 |
|
|
|
12 |
H |
0.314 |
|
|
|
13 |
C |
0.740 |
|
|
|
14 |
O |
-0.485 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.269 |
2.727 |
-0.005 |
4.257 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.274 |
-7.100 |
0.003 |
y |
-7.100 |
-32.723 |
-0.002 |
z |
0.003 |
-0.002 |
-37.890 |
|
Traceless |
| x | y | z |
x |
-2.968 |
-7.100 |
0.003 |
y |
-7.100 |
5.360 |
-0.002 |
z |
0.003 |
-0.002 |
-2.391 |
|
Polar |
3z2-r2 | -4.783 |
x2-y2 | -5.552 |
xy | -7.100 |
xz | 0.003 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.566 |
0.193 |
-0.005 |
y |
0.193 |
7.023 |
-0.000 |
z |
-0.005 |
-0.000 |
4.111 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |