Jump to
S1C2
Vibrational Frequencies calculated at MP3/TZVP
Geometric Data calculated at MP3/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/TZVP
| hartrees |
Energy at 0K | -148.436416 |
Energy at 298.15K | |
HF Energy | -147.961606 |
Nuclear repulsion energy | 59.637409 |
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/TZVP
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 |
3716 |
3475 |
77.02 |
|
|
|
2 |
A1 |
2446 |
2288 |
134.45 |
|
|
|
3 |
A1 |
1657 |
1550 |
55.67 |
|
|
|
4 |
A1 |
1144 |
1070 |
16.37 |
|
|
|
5 |
B1 |
517 |
483 |
0.14 |
|
|
|
6 |
B1 |
528i |
494i |
312.47 |
|
|
|
7 |
B2 |
3838 |
3590 |
99.21 |
|
|
|
8 |
B2 |
1156 |
1081 |
2.38 |
|
|
|
9 |
B2 |
415 |
388 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7180.2 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6714.9 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 MP3/TZVP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.223 |
N2 |
0.000 |
0.000 |
1.377 |
N3 |
0.000 |
0.000 |
-1.108 |
H4 |
0.000 |
0.864 |
-1.610 |
H5 |
0.000 |
-0.864 |
-1.610 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1531 | 1.3314 | 2.0271 | 2.0271 |
N2 | 1.1531 | | 2.4846 | 3.1093 | 3.1093 | N3 | 1.3314 | 2.4846 | | 0.9994 | 0.9994 | H4 | 2.0271 | 3.1093 | 0.9994 | | 1.7281 | H5 | 2.0271 | 3.1093 | 0.9994 | 1.7281 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.169 |
|
C1 |
N3 |
H5 |
120.169 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
119.661 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability