Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3459 |
3409 |
1.42 |
|
|
|
2 |
A |
3302 |
3255 |
346.93 |
|
|
|
3 |
A |
3063 |
3019 |
30.00 |
|
|
|
4 |
A |
3028 |
2985 |
8.15 |
|
|
|
5 |
A |
3022 |
2978 |
37.43 |
|
|
|
6 |
A |
2977 |
2934 |
31.87 |
|
|
|
7 |
A |
2926 |
2884 |
93.03 |
|
|
|
8 |
A |
1815 |
1790 |
344.82 |
|
|
|
9 |
A |
1491 |
1470 |
11.35 |
|
|
|
10 |
A |
1470 |
1449 |
17.30 |
|
|
|
11 |
A |
1463 |
1442 |
12.95 |
|
|
|
12 |
A |
1447 |
1426 |
13.42 |
|
|
|
13 |
A |
1429 |
1409 |
6.68 |
|
|
|
14 |
A |
1400 |
1380 |
326.14 |
|
|
|
15 |
A |
1312 |
1293 |
4.03 |
|
|
|
16 |
A |
1261 |
1243 |
4.41 |
|
|
|
17 |
A |
1178 |
1161 |
28.90 |
|
|
|
18 |
A |
1142 |
1126 |
9.93 |
|
|
|
19 |
A |
1118 |
1102 |
45.00 |
|
|
|
20 |
A |
1102 |
1086 |
24.25 |
|
|
|
21 |
A |
989 |
974 |
24.92 |
|
|
|
22 |
A |
939 |
925 |
15.97 |
|
|
|
23 |
A |
905 |
892 |
50.26 |
|
|
|
24 |
A |
844 |
832 |
18.99 |
|
|
|
25 |
A |
769 |
758 |
59.60 |
|
|
|
26 |
A |
630 |
621 |
3.19 |
|
|
|
27 |
A |
561 |
553 |
7.16 |
|
|
|
28 |
A |
465 |
459 |
8.75 |
|
|
|
29 |
A |
370 |
364 |
4.33 |
|
|
|
30 |
A |
281 |
277 |
5.75 |
|
|
|
31 |
A |
201 |
198 |
2.11 |
|
|
|
32 |
A |
133 |
131 |
2.36 |
|
|
|
33 |
A |
61 |
60 |
5.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23276.0 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 22943.1 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.456 |
|
|
|
2 |
C |
-0.192 |
|
|
|
3 |
C |
-0.152 |
|
|
|
4 |
C |
0.312 |
|
|
|
5 |
O |
-0.284 |
|
|
|
6 |
O |
-0.322 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
H |
0.137 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.121 |
|
|
|
11 |
H |
0.149 |
|
|
|
12 |
H |
0.126 |
|
|
|
13 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.328 |
-0.294 |
-0.612 |
5.371 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.817 |
-0.664 |
-0.444 |
y |
-0.664 |
-37.537 |
-0.546 |
z |
-0.444 |
-0.546 |
-33.222 |
|
Traceless |
| x | y | z |
x |
-7.438 |
-0.664 |
-0.444 |
y |
-0.664 |
0.482 |
-0.546 |
z |
-0.444 |
-0.546 |
6.955 |
|
Polar |
3z2-r2 | 13.910 |
x2-y2 | -5.280 |
xy | -0.664 |
xz | -0.444 |
yz | -0.546 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.048 |
0.374 |
0.026 |
y |
0.374 |
7.164 |
0.030 |
z |
0.026 |
0.030 |
5.527 |
<r2> (average value of r
2) Å
2
<r2> |
194.508 |
(<r2>)1/2 |
13.947 |