Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3743 |
3603 |
25.31 |
|
|
|
2 |
A |
3613 |
3478 |
26.98 |
|
|
|
3 |
A |
3226 |
3106 |
13.83 |
|
|
|
4 |
A |
3143 |
3026 |
11.09 |
|
|
|
5 |
A |
3139 |
3022 |
12.64 |
|
|
|
6 |
A |
3108 |
2992 |
14.47 |
|
|
|
7 |
A |
3045 |
2932 |
18.10 |
|
|
|
8 |
A |
1786 |
1720 |
296.40 |
|
|
|
9 |
A |
1708 |
1644 |
36.57 |
|
|
|
10 |
A |
1649 |
1588 |
106.85 |
|
|
|
11 |
A |
1505 |
1449 |
21.23 |
|
|
|
12 |
A |
1483 |
1428 |
11.91 |
|
|
|
13 |
A |
1451 |
1397 |
15.33 |
|
|
|
14 |
A |
1421 |
1368 |
9.86 |
|
|
|
15 |
A |
1389 |
1337 |
86.79 |
|
|
|
16 |
A |
1244 |
1197 |
47.63 |
|
|
|
17 |
A |
1107 |
1066 |
2.60 |
|
|
|
18 |
A |
1073 |
1033 |
0.51 |
|
|
|
19 |
A |
1024 |
986 |
5.51 |
|
|
|
20 |
A |
962 |
926 |
4.71 |
|
|
|
21 |
A |
942 |
907 |
42.76 |
|
|
|
22 |
A |
828 |
797 |
18.32 |
|
|
|
23 |
A |
752 |
724 |
5.04 |
|
|
|
24 |
A |
690 |
665 |
10.80 |
|
|
|
25 |
A |
585 |
563 |
16.88 |
|
|
|
26 |
A |
573 |
552 |
5.46 |
|
|
|
27 |
A |
510 |
491 |
3.38 |
|
|
|
28 |
A |
379 |
365 |
56.16 |
|
|
|
29 |
A |
354 |
340 |
161.74 |
|
|
|
30 |
A |
319 |
307 |
4.72 |
|
|
|
31 |
A |
261 |
251 |
15.19 |
|
|
|
32 |
A |
165 |
159 |
0.24 |
|
|
|
33 |
A |
76 |
73 |
3.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23625.2 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 22744.0 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.803 |
|
|
|
2 |
H |
0.359 |
|
|
|
3 |
H |
0.360 |
|
|
|
4 |
C |
-0.693 |
|
|
|
5 |
H |
0.236 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.223 |
|
|
|
8 |
C |
-0.448 |
|
|
|
9 |
H |
0.221 |
|
|
|
10 |
H |
0.223 |
|
|
|
11 |
C |
0.484 |
|
|
|
12 |
O |
-0.369 |
|
|
|
13 |
C |
-0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.247 |
2.989 |
1.592 |
3.396 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.981 |
-4.347 |
-2.577 |
y |
-4.347 |
-37.109 |
-0.202 |
z |
-2.577 |
-0.202 |
-37.232 |
|
Traceless |
| x | y | z |
x |
6.189 |
-4.347 |
-2.577 |
y |
-4.347 |
-3.002 |
-0.202 |
z |
-2.577 |
-0.202 |
-3.187 |
|
Polar |
3z2-r2 | -6.374 |
x2-y2 | 6.128 |
xy | -4.347 |
xz | -2.577 |
yz | -0.202 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
163.111 |
(<r2>)1/2 |
12.771 |