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S1C2
Vibrational Frequencies calculated at CCSD=FULL/TZVP
Geometric Data calculated at CCSD=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/TZVP
| hartrees |
Energy at 0K | -260.571281 |
Energy at 298.15K | -260.576340 |
HF Energy | -259.732961 |
Nuclear repulsion energy | 127.457041 |
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 CCSD=FULL/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 |
A' |
3567 |
3379 |
30.37 |
|
|
|
2 |
A' |
1649 |
1562 |
58.66 |
|
|
|
3 |
A' |
1425 |
1350 |
202.99 |
|
|
|
4 |
A' |
1050 |
995 |
25.84 |
|
|
|
5 |
A' |
870 |
825 |
224.59 |
|
|
|
6 |
A' |
737 |
698 |
43.38 |
|
|
|
7 |
A' |
672 |
637 |
49.20 |
|
|
|
8 |
A" |
3694 |
3500 |
45.46 |
|
|
|
9 |
A" |
1707 |
1618 |
404.31 |
|
|
|
10 |
A" |
1282 |
1215 |
89.20 |
|
|
|
11 |
A" |
579 |
549 |
1.34 |
|
|
|
12 |
A" |
398 |
377 |
31.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8814.6 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8351.8 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 CCSD=FULL/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.085 |
-1.252 |
0.000 |
N2 |
0.004 |
0.146 |
0.000 |
O3 |
0.004 |
0.684 |
1.087 |
O4 |
0.004 |
0.684 |
-1.087 |
H5 |
-0.340 |
-1.599 |
-0.849 |
H6 |
-0.340 |
-1.599 |
0.849 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
N1 | | 1.4002 | 2.2224 | 2.2224 | 1.0110 | 1.0110 |
N2 | 1.4002 | | 1.2135 | 1.2135 | 1.9707 | 1.9707 | O3 | 2.2224 | 1.2135 | | 2.1748 | 3.0138 | 2.3214 | O4 | 2.2224 | 1.2135 | 2.1748 | | 2.3214 | 3.0138 | H5 | 1.0110 | 1.9707 | 3.0138 | 2.3214 | | 1.6987 | H6 | 1.0110 | 1.9707 | 2.3214 | 3.0138 | 1.6987 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O3 |
116.304 |
|
N1 |
N2 |
O4 |
116.304 |
N2 |
N1 |
H5 |
108.557 |
|
N2 |
N1 |
H6 |
108.557 |
O3 |
N2 |
O4 |
127.297 |
|
H5 |
N1 |
H6 |
114.295 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability