Vibrational Frequencies calculated at PBEPBE/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 |
3489 |
3327 |
8.25 |
|
|
|
2 |
A |
3068 |
2925 |
0.36 |
|
|
|
3 |
A |
3004 |
2865 |
0.00 |
|
|
|
4 |
A |
2955 |
2818 |
0.72 |
|
|
|
5 |
A |
1682 |
1604 |
101.59 |
|
|
|
6 |
A |
1540 |
1469 |
32.93 |
|
|
|
7 |
A |
1526 |
1455 |
0.00 |
|
|
|
8 |
A |
1465 |
1397 |
6.70 |
|
|
|
9 |
A |
1409 |
1344 |
60.24 |
|
|
|
10 |
A |
1158 |
1104 |
0.57 |
|
|
|
11 |
A |
1149 |
1095 |
11.28 |
|
|
|
12 |
A |
1128 |
1076 |
0.00 |
|
|
|
13 |
A |
898 |
856 |
4.53 |
|
|
|
14 |
A |
497 |
474 |
1.33 |
|
|
|
15 |
A |
276 |
263 |
0.00 |
|
|
|
16 |
A |
236 |
225 |
0.62 |
|
|
|
17 |
A |
175 |
167 |
0.00 |
|
|
|
18 |
A |
148 |
141 |
0.00 |
|
|
|
19 |
B |
3481 |
3319 |
5.15 |
|
|
|
20 |
B |
3066 |
2924 |
0.22 |
|
|
|
21 |
B |
3005 |
2865 |
97.07 |
|
|
|
22 |
B |
2953 |
2816 |
173.66 |
|
|
|
23 |
B |
1556 |
1483 |
83.57 |
|
|
|
24 |
B |
1527 |
1456 |
17.33 |
|
|
|
25 |
B |
1485 |
1416 |
292.66 |
|
|
|
26 |
B |
1419 |
1353 |
0.05 |
|
|
|
27 |
B |
1218 |
1162 |
269.63 |
|
|
|
28 |
B |
1137 |
1084 |
0.53 |
|
|
|
29 |
B |
1126 |
1074 |
95.88 |
|
|
|
30 |
B |
1028 |
980 |
1.82 |
|
|
|
31 |
B |
738 |
704 |
19.63 |
|
|
|
32 |
B |
686 |
654 |
13.25 |
|
|
|
33 |
B |
499 |
476 |
290.44 |
|
|
|
34 |
B |
368 |
351 |
40.40 |
|
|
|
35 |
B |
185 |
176 |
0.93 |
|
|
|
36 |
B |
118 |
113 |
14.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25699.4 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 24504.4 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 PBEPBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.843 |
|
|
|
2 |
O |
-0.501 |
|
|
|
3 |
N |
-0.683 |
|
|
|
4 |
N |
-0.683 |
|
|
|
5 |
C |
-0.439 |
|
|
|
6 |
C |
-0.439 |
|
|
|
7 |
H |
0.296 |
|
|
|
8 |
H |
0.296 |
|
|
|
9 |
H |
0.202 |
|
|
|
10 |
H |
0.202 |
|
|
|
11 |
H |
0.251 |
|
|
|
12 |
H |
0.251 |
|
|
|
13 |
H |
0.202 |
|
|
|
14 |
H |
0.202 |
|
|
|
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 |
-3.793 |
3.793 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.885 |
0.007 |
0.000 |
y |
0.007 |
-30.396 |
0.000 |
z |
0.000 |
0.000 |
-35.279 |
|
Traceless |
| x | y | z |
x |
-5.047 |
0.007 |
0.000 |
y |
0.007 |
6.186 |
0.000 |
z |
0.000 |
0.000 |
-1.139 |
|
Polar |
3z2-r2 | -2.278 |
x2-y2 | -7.489 |
xy | 0.007 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.189 |
0.001 |
0.000 |
y |
0.001 |
10.073 |
0.000 |
z |
0.000 |
0.000 |
6.574 |
<r2> (average value of r
2) Å
2
<r2> |
195.492 |
(<r2>)1/2 |
13.982 |