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S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -260.879924 |
Energy at 298.15K | -260.884945 |
HF Energy | -260.590084 |
Nuclear repulsion energy | 127.166072 |
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 B2PLYP=FULL/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' |
3556 |
3556 |
32.33 |
|
|
|
2 |
A' |
1614 |
1614 |
61.89 |
|
|
|
3 |
A' |
1400 |
1400 |
188.48 |
|
|
|
4 |
A' |
1023 |
1023 |
15.23 |
|
|
|
5 |
A' |
821 |
821 |
143.11 |
|
|
|
6 |
A' |
735 |
735 |
93.91 |
|
|
|
7 |
A' |
646 |
646 |
76.94 |
|
|
|
8 |
A" |
3694 |
3694 |
52.05 |
|
|
|
9 |
A" |
1713 |
1713 |
239.45 |
|
|
|
10 |
A" |
1258 |
1258 |
42.22 |
|
|
|
11 |
A" |
568 |
568 |
2.09 |
|
|
|
12 |
A" |
411 |
411 |
25.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8719.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8719.9 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 B2PLYP=FULL/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.076 |
-1.248 |
0.000 |
N2 |
0.006 |
0.145 |
0.000 |
O3 |
0.006 |
0.682 |
1.096 |
O4 |
0.006 |
0.682 |
-1.096 |
H5 |
-0.338 |
-1.595 |
-0.855 |
H6 |
-0.338 |
-1.595 |
0.855 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.3940 | 2.2202 | 2.2202 | 1.0111 | 1.0111 |
N2 | 1.3940 | | 1.2206 | 1.2206 | 1.9687 | 1.9687 | O3 | 2.2202 | 1.2206 | | 2.1918 | 3.0181 | 2.3157 | O4 | 2.2202 | 1.2206 | 2.1918 | | 2.3157 | 3.0181 | H5 | 1.0111 | 1.9687 | 3.0181 | 2.3157 | | 1.7093 | H6 | 1.0111 | 1.9687 | 2.3157 | 3.0181 | 1.7093 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.084 |
|
N1 |
N2 |
O4 |
116.084 |
N2 |
N1 |
H5 |
108.839 |
|
N2 |
N1 |
H6 |
108.839 |
O3 |
N2 |
O4 |
127.763 |
|
H5 |
N1 |
H6 |
115.402 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability