Jump to
S1C2
S1C3
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
Geometric Data calculated at PBEPBEultrafine/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C3
Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**
Geometric Data calculated at PBEPBEultrafine/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at PBEPBEultrafine/6-31G**
| hartrees |
Energy at 0K | -225.016489 |
Energy at 298.15K | |
HF Energy | -225.016489 |
Nuclear repulsion energy | 122.821900 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A1 |
3699 |
3648 |
30.31 |
|
|
|
2 |
A1 |
3558 |
3509 |
2.52 |
|
|
|
3 |
A1 |
1778 |
1754 |
353.75 |
|
|
|
4 |
A1 |
1575 |
1554 |
2.36 |
|
|
|
5 |
A1 |
1108 |
1093 |
0.00 |
|
|
|
6 |
A1 |
949 |
936 |
5.09 |
|
|
|
7 |
A1 |
460 |
454 |
3.86 |
|
|
|
8 |
A2 |
354 |
349 |
0.00 |
|
|
|
9 |
A2 |
424i |
418i |
0.00 |
|
|
|
10 |
B1 |
737 |
727 |
6.42 |
|
|
|
11 |
B1 |
560 |
552 |
12.11 |
|
|
|
12 |
B1 |
323i |
319i |
496.00 |
|
|
|
13 |
B2 |
3697 |
3646 |
50.35 |
|
|
|
14 |
B2 |
3546 |
3498 |
37.62 |
|
|
|
15 |
B2 |
1574 |
1553 |
287.78 |
|
|
|
16 |
B2 |
1393 |
1374 |
168.17 |
|
|
|
17 |
B2 |
947 |
934 |
11.08 |
|
|
|
18 |
B2 |
539 |
532 |
13.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12863.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12686.9 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.
Geometric Data calculated at PBEPBEultrafine/6-31G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.142 |
O2 |
0.000 |
0.000 |
1.375 |
N3 |
0.000 |
1.165 |
-0.604 |
N4 |
0.000 |
-1.165 |
-0.604 |
H5 |
0.000 |
2.033 |
-0.083 |
H6 |
0.000 |
1.201 |
-1.616 |
H7 |
0.000 |
-2.033 |
-0.083 |
H8 |
0.000 |
-1.201 |
-1.616 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2331 | 1.3834 | 1.3834 | 2.0451 | 2.1286 | 2.0451 | 2.1286 |
O2 | 1.2331 | | 2.2962 | 2.2962 | 2.5012 | 3.2227 | 2.5012 | 3.2227 | N3 | 1.3834 | 2.2962 | | 2.3308 | 1.0119 | 1.0128 | 3.2404 | 2.5736 | N4 | 1.3834 | 2.2962 | 2.3308 | | 3.2404 | 2.5736 | 1.0119 | 1.0128 | H5 | 2.0451 | 2.5012 | 1.0119 | 3.2404 | | 1.7446 | 4.0656 | 3.5787 | H6 | 2.1286 | 3.2227 | 1.0128 | 2.5736 | 1.7446 | | 3.5787 | 2.4015 | H7 | 2.0451 | 2.5012 | 3.2404 | 1.0119 | 4.0656 | 3.5787 | | 1.7446 | H8 | 2.1286 | 3.2227 | 2.5736 | 1.0128 | 3.5787 | 2.4015 | 1.7446 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.400 |
|
C1 |
N3 |
H6 |
124.602 |
C1 |
N4 |
H7 |
116.400 |
|
C1 |
N4 |
H8 |
124.602 |
O2 |
C1 |
N3 |
122.602 |
|
O2 |
C1 |
N4 |
122.602 |
N3 |
C1 |
N4 |
114.796 |
|
H5 |
N3 |
H6 |
118.998 |
H7 |
N4 |
H8 |
118.998 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.650 |
|
|
|
2 |
O |
-0.496 |
|
|
|
3 |
N |
-0.616 |
|
|
|
4 |
N |
-0.616 |
|
|
|
5 |
H |
0.283 |
|
|
|
6 |
H |
0.256 |
|
|
|
7 |
H |
0.283 |
|
|
|
8 |
H |
0.256 |
|
|
|
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 |
-4.133 |
4.133 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.358 |
0.000 |
0.000 |
y |
0.000 |
-16.042 |
0.000 |
z |
0.000 |
0.000 |
-23.175 |
|
Traceless |
| x | y | z |
x |
-5.750 |
0.000 |
0.000 |
y |
0.000 |
8.225 |
0.000 |
z |
0.000 |
0.000 |
-2.475 |
|
Polar |
3z2-r2 | -4.949 |
x2-y2 | -9.317 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.883 |
0.000 |
0.000 |
y |
0.000 |
5.009 |
0.000 |
z |
0.000 |
0.000 |
5.068 |
<r2> (average value of r
2) Å
2
<r2> |
69.185 |
(<r2>)1/2 |
8.318 |