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S1C2
Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
Geometric Data calculated at QCISD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/aug-cc-pVDZ
| hartrees |
Energy at 0K | -260.456899 |
Energy at 298.15K | -260.461923 |
HF Energy | -259.688442 |
Nuclear repulsion energy | 126.747613 |
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 QCISD/aug-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' |
3519 |
3409 |
22.68 |
|
|
|
2 |
A' |
1617 |
1566 |
50.52 |
|
|
|
3 |
A' |
1422 |
1377 |
184.18 |
|
|
|
4 |
A' |
1037 |
1004 |
18.23 |
|
|
|
5 |
A' |
844 |
818 |
166.88 |
|
|
|
6 |
A' |
740 |
717 |
69.36 |
|
|
|
7 |
A' |
656 |
635 |
42.42 |
|
|
|
8 |
A" |
3648 |
3534 |
45.60 |
|
|
|
9 |
A" |
1675 |
1622 |
379.08 |
|
|
|
10 |
A" |
1265 |
1226 |
86.23 |
|
|
|
11 |
A" |
569 |
551 |
0.64 |
|
|
|
12 |
A" |
384 |
372 |
30.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8686.9 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 8415.0 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 QCISD/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.080 |
-1.258 |
0.000 |
N2 |
0.007 |
0.144 |
0.000 |
O3 |
0.007 |
0.687 |
1.095 |
O4 |
0.007 |
0.687 |
-1.095 |
H5 |
-0.365 |
-1.593 |
-0.854 |
H6 |
-0.365 |
-1.593 |
0.854 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.4032 | 2.2328 | 2.2328 | 1.0193 | 1.0193 |
N2 | 1.4032 | | 1.2225 | 1.2225 | 1.9706 | 1.9706 | O3 | 2.2328 | 1.2225 | | 2.1907 | 3.0223 | 2.3222 | O4 | 2.2328 | 1.2225 | 2.1907 | | 2.3222 | 3.0223 | H5 | 1.0193 | 1.9706 | 3.0223 | 2.3222 | | 1.7078 | H6 | 1.0193 | 1.9706 | 2.3222 | 3.0223 | 1.7078 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.327 |
|
N1 |
N2 |
O4 |
116.327 |
N2 |
N1 |
H5 |
107.813 |
|
N2 |
N1 |
H6 |
107.813 |
O3 |
N2 |
O4 |
127.271 |
|
H5 |
N1 |
H6 |
113.795 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability