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 |
3656 |
3487 |
10.63 |
|
|
|
2 |
A |
3542 |
3378 |
3.21 |
|
|
|
3 |
A |
3165 |
3018 |
5.55 |
|
|
|
4 |
A |
3130 |
2985 |
18.70 |
|
|
|
5 |
A |
3063 |
2921 |
7.50 |
|
|
|
6 |
A |
3054 |
2912 |
36.43 |
|
|
|
7 |
A |
2877 |
2743 |
863.58 |
|
|
|
8 |
A |
1807 |
1723 |
371.67 |
|
|
|
9 |
A |
1708 |
1629 |
59.36 |
|
|
|
10 |
A |
1553 |
1481 |
11.54 |
|
|
|
11 |
A |
1507 |
1437 |
56.54 |
|
|
|
12 |
A |
1505 |
1435 |
198.85 |
|
|
|
13 |
A |
1435 |
1369 |
17.66 |
|
|
|
14 |
A |
1387 |
1322 |
7.25 |
|
|
|
15 |
A |
1330 |
1269 |
4.16 |
|
|
|
16 |
A |
1313 |
1252 |
33.27 |
|
|
|
17 |
A |
1259 |
1201 |
94.18 |
|
|
|
18 |
A |
1170 |
1116 |
10.29 |
|
|
|
19 |
A |
1113 |
1061 |
119.15 |
|
|
|
20 |
A |
1101 |
1050 |
35.32 |
|
|
|
21 |
A |
1010 |
964 |
31.22 |
|
|
|
22 |
A |
974 |
929 |
3.42 |
|
|
|
23 |
A |
922 |
879 |
30.83 |
|
|
|
24 |
A |
865 |
825 |
108.45 |
|
|
|
25 |
A |
822 |
784 |
26.78 |
|
|
|
26 |
A |
688 |
657 |
10.07 |
|
|
|
27 |
A |
572 |
546 |
2.75 |
|
|
|
28 |
A |
495 |
472 |
9.35 |
|
|
|
29 |
A |
430 |
410 |
11.00 |
|
|
|
30 |
A |
350 |
334 |
2.98 |
|
|
|
31 |
A |
314 |
299 |
12.57 |
|
|
|
32 |
A |
205 |
196 |
6.93 |
|
|
|
33 |
A |
92 |
87 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24205.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 23084.8 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 |
-0.789 |
|
|
|
2 |
C |
-0.193 |
|
|
|
3 |
C |
-0.391 |
|
|
|
4 |
C |
0.520 |
|
|
|
5 |
O |
-0.590 |
|
|
|
6 |
O |
-0.423 |
|
|
|
7 |
H |
0.333 |
|
|
|
8 |
H |
0.327 |
|
|
|
9 |
H |
0.173 |
|
|
|
10 |
H |
0.198 |
|
|
|
11 |
H |
0.204 |
|
|
|
12 |
H |
0.193 |
|
|
|
13 |
H |
0.438 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
7.344 |
-1.657 |
0.663 |
7.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.377 |
2.783 |
-0.439 |
y |
2.783 |
-37.467 |
0.183 |
z |
-0.439 |
0.183 |
-33.124 |
|
Traceless |
| x | y | z |
x |
-4.082 |
2.783 |
-0.439 |
y |
2.783 |
-1.216 |
0.183 |
z |
-0.439 |
0.183 |
5.298 |
|
Polar |
3z2-r2 | 10.596 |
x2-y2 | -1.910 |
xy | 2.783 |
xz | -0.439 |
yz | 0.183 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.746 |
0.591 |
0.154 |
y |
0.591 |
6.167 |
-0.028 |
z |
0.154 |
-0.028 |
4.879 |
<r2> (average value of r
2) Å
2
<r2> |
170.722 |
(<r2>)1/2 |
13.066 |