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Vibrational Frequencies calculated at wB97X-D/STO-3G
Geometric Data calculated at wB97X-D/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Vibrational Frequencies calculated at wB97X-D/STO-3G
Geometric Data calculated at wB97X-D/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at wB97X-D/STO-3G
| hartrees |
Energy at 0K | -222.191431 |
Energy at 298.15K | |
HF Energy | -222.191431 |
Nuclear repulsion energy | 119.896969 |
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 wB97X-D/STO-3G
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 |
4005 |
4005 |
10.52 |
|
|
|
2 |
A1 |
3788 |
3788 |
12.80 |
|
|
|
3 |
A1 |
1938 |
1938 |
162.17 |
|
|
|
4 |
A1 |
1735 |
1735 |
4.10 |
|
|
|
5 |
A1 |
1157 |
1157 |
1.95 |
|
|
|
6 |
A1 |
977 |
977 |
3.56 |
|
|
|
7 |
A1 |
463 |
463 |
2.75 |
|
|
|
8 |
A2 |
358 |
358 |
0.00 |
|
|
|
9 |
A2 |
535i |
535i |
0.00 |
|
|
|
10 |
B1 |
673 |
673 |
9.55 |
|
|
|
11 |
B1 |
487 |
487 |
7.86 |
|
|
|
12 |
B1 |
462i |
462i |
587.55 |
|
|
|
13 |
B2 |
4003 |
4003 |
11.09 |
|
|
|
14 |
B2 |
3780 |
3780 |
48.07 |
|
|
|
15 |
B2 |
1717 |
1717 |
88.51 |
|
|
|
16 |
B2 |
1435 |
1435 |
238.94 |
|
|
|
17 |
B2 |
1010 |
1010 |
4.15 |
|
|
|
18 |
B2 |
520 |
520 |
5.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13524.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13524.9 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 wB97X-D/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.174 |
O2 |
0.000 |
0.000 |
1.423 |
N3 |
0.000 |
1.182 |
-0.628 |
N4 |
0.000 |
-1.182 |
-0.628 |
H5 |
0.000 |
2.100 |
-0.161 |
H6 |
0.000 |
1.168 |
-1.659 |
H7 |
0.000 |
-2.100 |
-0.161 |
H8 |
0.000 |
-1.168 |
-1.659 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2491 | 1.4286 | 1.4286 | 2.1265 | 2.1732 | 2.1265 | 2.1732 |
O2 | 1.2491 | | 2.3676 | 2.3676 | 2.6304 | 3.2957 | 2.6304 | 3.2957 | N3 | 1.4286 | 2.3676 | | 2.3639 | 1.0301 | 1.0306 | 3.3150 | 2.5656 | N4 | 1.4286 | 2.3676 | 2.3639 | | 3.3150 | 2.5656 | 1.0301 | 1.0306 | H5 | 2.1265 | 2.6304 | 1.0301 | 3.3150 | | 1.7644 | 4.1999 | 3.5945 | H6 | 2.1732 | 3.2957 | 1.0306 | 2.5656 | 1.7644 | | 3.5945 | 2.3351 | H7 | 2.1265 | 2.6304 | 3.3150 | 1.0301 | 4.1999 | 3.5945 | | 1.7644 | H8 | 2.1732 | 3.2957 | 2.5656 | 1.0306 | 3.5945 | 2.3351 | 1.7644 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
118.846 |
|
C1 |
N3 |
H6 |
123.369 |
C1 |
N4 |
H7 |
118.846 |
|
C1 |
N4 |
H8 |
123.369 |
O2 |
C1 |
N3 |
124.170 |
|
O2 |
C1 |
N4 |
124.170 |
N3 |
C1 |
N4 |
111.660 |
|
H5 |
N3 |
H6 |
117.785 |
H7 |
N4 |
H8 |
117.785 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.306 |
|
|
|
2 |
O |
-0.270 |
|
|
|
3 |
N |
-0.414 |
|
|
|
4 |
N |
-0.414 |
|
|
|
5 |
H |
0.204 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.204 |
|
|
|
8 |
H |
0.192 |
|
|
|
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 |
-3.128 |
3.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.732 |
0.000 |
0.000 |
y |
0.000 |
-15.564 |
0.000 |
z |
0.000 |
0.000 |
-21.067 |
|
Traceless |
| x | y | z |
x |
-4.417 |
0.000 |
0.000 |
y |
0.000 |
6.336 |
0.000 |
z |
0.000 |
0.000 |
-1.919 |
|
Polar |
3z2-r2 | -3.838 |
x2-y2 | -7.168 |
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 |
0.417 |
0.000 |
0.000 |
y |
0.000 |
3.105 |
0.000 |
z |
0.000 |
0.000 |
3.353 |
<r2> (average value of r
2) Å
2
<r2> |
70.930 |
(<r2>)1/2 |
8.422 |