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S1C2
Vibrational Frequencies calculated at MP2=FULL/STO-3G
Geometric Data calculated at MP2=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -256.414667 |
Energy at 298.15K | -256.418829 |
HF Energy | -256.139886 |
Nuclear repulsion energy | 117.399362 |
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 MP2=FULL/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 |
A' |
3535 |
3142 |
9.54 |
|
|
|
2 |
A' |
1801 |
1601 |
10.61 |
|
|
|
3 |
A' |
1332 |
1184 |
30.09 |
|
|
|
4 |
A' |
1207 |
1073 |
80.48 |
|
|
|
5 |
A' |
886 |
787 |
60.90 |
|
|
|
6 |
A' |
546 |
486 |
9.91 |
|
|
|
7 |
A' |
525 |
467 |
8.03 |
|
|
|
8 |
A" |
3744 |
3328 |
2.38 |
|
|
|
9 |
A" |
2078 |
1848 |
76.01 |
|
|
|
10 |
A" |
1340 |
1191 |
2.29 |
|
|
|
11 |
A" |
444 |
395 |
4.17 |
|
|
|
12 |
A" |
85 |
75 |
47.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8761.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7788.1 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.
Geometric Data calculated at MP2=FULL/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.114 |
-1.387 |
0.000 |
N2 |
0.010 |
0.167 |
0.000 |
O3 |
0.010 |
0.737 |
1.185 |
O4 |
0.010 |
0.737 |
-1.185 |
H5 |
-0.510 |
-1.623 |
-0.833 |
H6 |
-0.510 |
-1.623 |
0.833 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.5571 | 2.4340 | 2.4340 | 1.0679 | 1.0679 |
N2 | 1.5571 | | 1.3151 | 1.3151 | 2.0418 | 2.0418 | O3 | 2.4340 | 1.3151 | | 2.3704 | 3.1485 | 2.4421 | O4 | 2.4340 | 1.3151 | 2.3704 | | 2.4421 | 3.1485 | H5 | 1.0679 | 2.0418 | 3.1485 | 2.4421 | | 1.6662 | H6 | 1.0679 | 2.0418 | 2.4421 | 3.1485 | 1.6662 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
115.614 |
|
N1 |
N2 |
O4 |
115.614 |
N2 |
N1 |
H5 |
100.469 |
|
N2 |
N1 |
H6 |
100.469 |
O3 |
N2 |
O4 |
128.647 |
|
H5 |
N1 |
H6 |
102.548 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability