Vibrational Frequencies calculated at B97D3/Def2TZVPP
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 |
3740 |
3688 |
10.81 |
|
|
|
2 |
A |
3527 |
3479 |
1.06 |
|
|
|
3 |
A |
3440 |
3393 |
0.97 |
|
|
|
4 |
A |
3048 |
3006 |
30.40 |
|
|
|
5 |
A |
2967 |
2927 |
62.49 |
|
|
|
6 |
A |
1637 |
1614 |
22.10 |
|
|
|
7 |
A |
1470 |
1450 |
0.08 |
|
|
|
8 |
A |
1390 |
1371 |
31.36 |
|
|
|
9 |
A |
1359 |
1340 |
2.07 |
|
|
|
10 |
A |
1338 |
1319 |
3.19 |
|
|
|
11 |
A |
1137 |
1122 |
24.13 |
|
|
|
12 |
A |
1068 |
1054 |
27.30 |
|
|
|
13 |
A |
930 |
918 |
240.23 |
|
|
|
14 |
A |
891 |
879 |
4.24 |
|
|
|
15 |
A |
785 |
775 |
152.50 |
|
|
|
16 |
A |
467 |
461 |
44.19 |
|
|
|
17 |
A |
395 |
389 |
82.97 |
|
|
|
18 |
A |
269 |
266 |
65.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14929.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 14724.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.317 |
|
|
|
2 |
C |
0.113 |
|
|
|
3 |
O |
-0.335 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
H |
0.058 |
|
|
|
7 |
H |
0.067 |
|
|
|
8 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.414 |
-1.049 |
1.213 |
1.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.488 |
-1.441 |
-1.910 |
y |
-1.441 |
-17.515 |
-1.362 |
z |
-1.910 |
-1.362 |
-16.852 |
|
Traceless |
| x | y | z |
x |
-6.304 |
-1.441 |
-1.910 |
y |
-1.441 |
2.655 |
-1.362 |
z |
-1.910 |
-1.362 |
3.649 |
|
Polar |
3z2-r2 | 7.299 |
x2-y2 | -5.972 |
xy | -1.441 |
xz | -1.910 |
yz | -1.362 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.674 |
-0.038 |
-0.095 |
y |
-0.038 |
4.165 |
-0.111 |
z |
-0.095 |
-0.111 |
4.008 |
<r2> (average value of r
2) Å
2
<r2> |
50.280 |
(<r2>)1/2 |
7.091 |