Jump to
S1C2
Energy calculated at CCD/6-31G(2df,p)
| hartrees |
Energy at 0K | -148.456506 |
Energy at 298.15K | -148.458851 |
Nuclear repulsion energy | 59.234652 |
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 CCD/6-31G(2df,p)
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' |
3618 |
3427 |
43.18 |
|
|
|
2 |
A' |
2405 |
2278 |
68.35 |
|
|
|
3 |
A' |
1668 |
1580 |
39.58 |
|
|
|
4 |
A' |
1090 |
1032 |
5.78 |
|
|
|
5 |
A' |
689 |
653 |
215.92 |
|
|
|
6 |
A' |
499 |
472 |
25.95 |
|
|
|
7 |
A" |
3715 |
3519 |
57.51 |
|
|
|
8 |
A" |
1232 |
1167 |
0.00 |
|
|
|
9 |
A" |
420 |
398 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7668.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7263.3 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 CCD/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.222 |
0.000 |
N2 |
-0.048 |
1.379 |
0.000 |
N3 |
0.120 |
-1.126 |
0.000 |
H4 |
-0.255 |
-1.554 |
0.833 |
H5 |
-0.255 |
-1.554 |
-0.833 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1584 | 1.3530 | 1.9778 | 1.9778 |
N2 | 1.1584 | | 2.5106 | 3.0561 | 3.0561 | N3 | 1.3530 | 2.5106 | | 1.0092 | 1.0092 | H4 | 1.9778 | 3.0561 | 1.0092 | | 1.6665 | H5 | 1.9778 | 3.0561 | 1.0092 | 1.6665 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
112.903 |
|
C1 |
N3 |
H5 |
112.903 |
N2 |
C1 |
N3 |
177.244 |
|
H4 |
N3 |
H5 |
111.303 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/6-31G(2df,p)
| hartrees |
Energy at 0K | -148.454073 |
Energy at 298.15K | |
HF Energy | -147.925253 |
Nuclear repulsion energy | 59.481344 |
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 CCD/6-31G(2df,p)
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 |
3718 |
3521 |
84.46 |
|
|
|
2 |
A1 |
2412 |
2284 |
110.32 |
|
|
|
3 |
A1 |
1645 |
1558 |
50.06 |
|
|
|
4 |
A1 |
1136 |
1076 |
13.67 |
|
|
|
5 |
B1 |
538 |
510 |
1.16 |
|
|
|
6 |
B1 |
504i |
477i |
276.56 |
|
|
|
7 |
B2 |
3843 |
3640 |
102.51 |
|
|
|
8 |
B2 |
1152 |
1091 |
2.92 |
|
|
|
9 |
B2 |
416 |
394 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7177.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6798.8 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 CCD/6-31G(2df,p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.222 |
N2 |
0.000 |
0.000 |
1.381 |
N3 |
0.000 |
0.000 |
-1.110 |
H4 |
0.000 |
0.863 |
-1.615 |
H5 |
0.000 |
-0.863 |
-1.615 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1599 | 1.3314 | 2.0292 | 2.0292 |
N2 | 1.1599 | | 2.4914 | 3.1182 | 3.1182 | N3 | 1.3314 | 2.4914 | | 1.0001 | 1.0001 | H4 | 2.0292 | 3.1182 | 1.0001 | | 1.7266 | H5 | 2.0292 | 3.1182 | 1.0001 | 1.7266 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.323 |
|
C1 |
N3 |
H5 |
120.323 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
119.353 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability