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 |
3690 |
3550 |
29.18 |
|
|
|
2 |
A |
3586 |
3450 |
26.17 |
|
|
|
3 |
A |
3564 |
3429 |
24.12 |
|
|
|
4 |
A |
3132 |
3013 |
21.25 |
|
|
|
5 |
A |
3125 |
3006 |
28.87 |
|
|
|
6 |
A |
3059 |
2943 |
15.20 |
|
|
|
7 |
A |
3017 |
2903 |
41.15 |
|
|
|
8 |
A |
2995 |
2881 |
40.76 |
|
|
|
9 |
A |
1763 |
1696 |
353.88 |
|
|
|
10 |
A |
1670 |
1607 |
119.72 |
|
|
|
11 |
A |
1594 |
1534 |
8.25 |
|
|
|
12 |
A |
1572 |
1513 |
9.48 |
|
|
|
13 |
A |
1562 |
1503 |
7.59 |
|
|
|
14 |
A |
1478 |
1422 |
8.47 |
|
|
|
15 |
A |
1456 |
1401 |
1.37 |
|
|
|
16 |
A |
1412 |
1358 |
280.26 |
|
|
|
17 |
A |
1381 |
1329 |
91.91 |
|
|
|
18 |
A |
1331 |
1280 |
0.67 |
|
|
|
19 |
A |
1204 |
1158 |
16.82 |
|
|
|
20 |
A |
1196 |
1151 |
2.40 |
|
|
|
21 |
A |
1110 |
1068 |
22.34 |
|
|
|
22 |
A |
1058 |
1017 |
17.55 |
|
|
|
23 |
A |
981 |
943 |
0.87 |
|
|
|
24 |
A |
902 |
867 |
3.19 |
|
|
|
25 |
A |
864 |
832 |
0.75 |
|
|
|
26 |
A |
796 |
765 |
101.47 |
|
|
|
27 |
A |
565 |
543 |
10.21 |
|
|
|
28 |
A |
551 |
530 |
138.17 |
|
|
|
29 |
A |
538 |
518 |
14.88 |
|
|
|
30 |
A |
458 |
440 |
1.52 |
|
|
|
31 |
A |
366 |
352 |
1.02 |
|
|
|
32 |
A |
336 |
324 |
229.33 |
|
|
|
33 |
A |
269 |
258 |
1.97 |
|
|
|
34 |
A |
198 |
191 |
5.15 |
|
|
|
35 |
A |
71 |
69 |
1.18 |
|
|
|
36 |
A |
27 |
26 |
5.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26436.6 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 25432.0 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 |
-0.576 |
|
|
|
2 |
H |
0.203 |
|
|
|
3 |
H |
0.201 |
|
|
|
4 |
H |
0.204 |
|
|
|
5 |
C |
-0.195 |
|
|
|
6 |
H |
0.196 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
N |
-0.710 |
|
|
|
9 |
H |
0.319 |
|
|
|
10 |
N |
-0.780 |
|
|
|
11 |
H |
0.318 |
|
|
|
12 |
H |
0.307 |
|
|
|
13 |
C |
0.862 |
|
|
|
14 |
O |
-0.541 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.265 |
2.860 |
-0.106 |
4.341 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.411 |
-7.178 |
0.091 |
y |
-7.178 |
-33.311 |
-0.053 |
z |
0.091 |
-0.053 |
-37.787 |
|
Traceless |
| x | y | z |
x |
-2.862 |
-7.178 |
0.091 |
y |
-7.178 |
4.788 |
-0.053 |
z |
0.091 |
-0.053 |
-1.925 |
|
Polar |
3z2-r2 | -3.851 |
x2-y2 | -5.100 |
xy | -7.178 |
xz | 0.091 |
yz | -0.053 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.305 |
0.215 |
-0.093 |
y |
0.215 |
6.825 |
-0.005 |
z |
-0.093 |
-0.005 |
3.985 |
<r2> (average value of r
2) Å
2
<r2> |
204.992 |
(<r2>)1/2 |
14.318 |