Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3534 |
3355 |
0.76 |
|
|
|
2 |
A |
3145 |
2985 |
2.51 |
|
|
|
3 |
A |
3097 |
2940 |
5.39 |
|
|
|
4 |
A |
3013 |
2860 |
119.00 |
|
|
|
5 |
A |
1569 |
1490 |
1.70 |
|
|
|
6 |
A |
1541 |
1463 |
1.23 |
|
|
|
7 |
A |
1510 |
1434 |
0.04 |
|
|
|
8 |
A |
1465 |
1391 |
0.00 |
|
|
|
9 |
A |
1280 |
1215 |
14.86 |
|
|
|
10 |
A |
1166 |
1107 |
1.35 |
|
|
|
11 |
A |
1143 |
1085 |
0.01 |
|
|
|
12 |
A |
952 |
904 |
16.00 |
|
|
|
13 |
A |
745 |
707 |
160.90 |
|
|
|
14 |
A |
335 |
318 |
10.37 |
|
|
|
15 |
A |
309 |
293 |
0.13 |
|
|
|
16 |
A |
183 |
173 |
0.53 |
|
|
|
17 |
B |
3551 |
3371 |
1.56 |
|
|
|
18 |
B |
3145 |
2985 |
52.02 |
|
|
|
19 |
B |
3097 |
2940 |
74.53 |
|
|
|
20 |
B |
2997 |
2845 |
9.81 |
|
|
|
21 |
B |
1544 |
1465 |
11.07 |
|
|
|
22 |
B |
1504 |
1428 |
15.48 |
|
|
|
23 |
B |
1476 |
1401 |
0.18 |
|
|
|
24 |
B |
1448 |
1375 |
0.59 |
|
|
|
25 |
B |
1184 |
1124 |
5.70 |
|
|
|
26 |
B |
1144 |
1086 |
17.46 |
|
|
|
27 |
B |
1041 |
988 |
0.39 |
|
|
|
28 |
B |
772 |
733 |
37.67 |
|
|
|
29 |
B |
505 |
479 |
2.89 |
|
|
|
30 |
B |
224 |
213 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24308.6 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 23076.2 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.444 |
|
|
|
2 |
N |
-0.444 |
|
|
|
3 |
C |
-0.349 |
|
|
|
4 |
C |
-0.349 |
|
|
|
5 |
H |
0.320 |
|
|
|
6 |
H |
0.320 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.141 |
|
|
|
12 |
H |
0.163 |
|
|
|
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 |
1.494 |
1.494 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.563 |
-1.820 |
0.000 |
y |
-1.820 |
-25.571 |
0.000 |
z |
0.000 |
0.000 |
-29.199 |
|
Traceless |
| x | y | z |
x |
3.822 |
-1.820 |
0.000 |
y |
-1.820 |
0.810 |
0.000 |
z |
0.000 |
0.000 |
-4.632 |
|
Polar |
3z2-r2 | -9.264 |
x2-y2 | 2.008 |
xy | -1.820 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.033 |
-0.224 |
0.000 |
y |
-0.224 |
6.325 |
0.000 |
z |
0.000 |
0.000 |
4.978 |
<r2> (average value of r
2) Å
2
<r2> |
90.728 |
(<r2>)1/2 |
9.525 |