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S1C2
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -260.463414 |
Energy at 298.15K | -260.468428 |
HF Energy | -259.686594 |
Nuclear repulsion energy | 126.292463 |
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 MP2=FULL/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' |
3517 |
3408 |
29.16 |
|
|
|
2 |
A' |
1602 |
1553 |
60.51 |
|
|
|
3 |
A' |
1405 |
1361 |
189.24 |
|
|
|
4 |
A' |
1021 |
989 |
15.56 |
|
|
|
5 |
A' |
819 |
794 |
170.94 |
|
|
|
6 |
A' |
729 |
706 |
69.45 |
|
|
|
7 |
A' |
657 |
637 |
56.47 |
|
|
|
8 |
A" |
3658 |
3545 |
56.11 |
|
|
|
9 |
A" |
1792 |
1737 |
241.11 |
|
|
|
10 |
A" |
1272 |
1233 |
25.55 |
|
|
|
11 |
A" |
565 |
548 |
1.13 |
|
|
|
12 |
A" |
389 |
377 |
30.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8712.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8444.4 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 MP2=FULL/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.086 |
-1.257 |
0.000 |
N2 |
0.004 |
0.142 |
0.000 |
O3 |
0.004 |
0.688 |
1.102 |
O4 |
0.004 |
0.688 |
-1.102 |
H5 |
-0.349 |
-1.600 |
-0.855 |
H6 |
-0.349 |
-1.600 |
0.855 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.4014 | 2.2375 | 2.2375 | 1.0190 | 1.0190 |
N2 | 1.4014 | | 1.2303 | 1.2303 | 1.9721 | 1.9721 | O3 | 2.2375 | 1.2303 | | 2.2045 | 3.0318 | 2.3282 | O4 | 2.2375 | 1.2303 | 2.2045 | | 2.3282 | 3.0318 | H5 | 1.0190 | 1.9721 | 3.0318 | 2.3282 | | 1.7107 | H6 | 1.0190 | 1.9721 | 2.3282 | 3.0318 | 1.7107 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.323 |
|
N1 |
N2 |
O4 |
116.323 |
N2 |
N1 |
H5 |
108.097 |
|
N2 |
N1 |
H6 |
108.097 |
O3 |
N2 |
O4 |
127.258 |
|
H5 |
N1 |
H6 |
114.163 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability