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S1C2
Vibrational Frequencies calculated at MP3/cc-pVDZ
Geometric Data calculated at MP3/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/cc-pVDZ
| | hartrees |
| Energy at 0K | -260.376175 |
| Energy at 298.15K | -260.381267 |
| HF Energy | -259.665129 |
| Nuclear repulsion energy | 127.861267 |
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 MP3/cc-pVDZ
| 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' |
3584 |
3397 |
30.41 |
|
|
|
| 2 |
A' |
1642 |
1556 |
69.94 |
|
|
|
| 3 |
A' |
1507 |
1429 |
198.18 |
|
|
|
| 4 |
A' |
1081 |
1025 |
17.63 |
|
|
|
| 5 |
A' |
880 |
834 |
210.17 |
|
|
|
| 6 |
A' |
761 |
722 |
65.38 |
|
|
|
| 7 |
A' |
691 |
655 |
40.76 |
|
|
|
| 8 |
A" |
3712 |
3519 |
45.03 |
|
|
|
| 9 |
A" |
1853 |
1757 |
361.01 |
|
|
|
| 10 |
A" |
1298 |
1231 |
54.95 |
|
|
|
| 11 |
A" |
588 |
558 |
1.82 |
|
|
|
| 12 |
A" |
396 |
376 |
31.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8997.2 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8528.4 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 MP3/cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.083 |
-1.248 |
0.000 |
| N2 |
0.007 |
0.146 |
0.000 |
| O3 |
0.007 |
0.680 |
1.085 |
| O4 |
0.007 |
0.680 |
-1.085 |
| H5 |
-0.368 |
-1.583 |
-0.849 |
| H6 |
-0.368 |
-1.583 |
0.849 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 | | 1.3959 | 2.2128 | 2.2128 | 1.0181 | 1.0181 |
N2 | 1.3959 | | 1.2088 | 1.2088 | 1.9625 | 1.9625 | O3 | 2.2128 | 1.2088 | | 2.1693 | 2.9999 | 2.3056 | O4 | 2.2128 | 1.2088 | 2.1693 | | 2.3056 | 2.9999 | H5 | 1.0181 | 1.9625 | 2.9999 | 2.3056 | | 1.6982 | H6 | 1.0181 | 1.9625 | 2.3056 | 2.9999 | 1.6982 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O3 |
116.149 |
|
N1 |
N2 |
O4 |
116.149 |
| N2 |
N1 |
H5 |
107.752 |
|
N2 |
N1 |
H6 |
107.752 |
| O3 |
N2 |
O4 |
127.619 |
|
H5 |
N1 |
H6 |
113.023 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability