Jump to
S1C2
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -112.751402 |
Energy at 298.15K | -112.756813 |
HF Energy | -112.371745 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.206649 |
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(T)/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3572 |
3436 |
|
|
|
|
2 |
Ag |
3429 |
3299 |
|
|
|
|
3 |
Ag |
1753 |
1686 |
|
|
|
|
4 |
Ag |
1220 |
1174 |
|
|
|
|
5 |
Ag |
482 |
463 |
|
|
|
|
6 |
Ag |
151 |
146 |
|
|
|
|
7 |
Au |
3570 |
3435 |
|
|
|
|
8 |
Au |
1769 |
1702 |
|
|
|
|
9 |
Au |
259 |
249 |
|
|
|
|
10 |
Au |
79 |
76 |
|
|
|
|
11 |
Bg |
3570 |
3434 |
|
|
|
|
12 |
Bg |
1756 |
1690 |
|
|
|
|
13 |
Bg |
120 |
116 |
|
|
|
|
14 |
Bu |
3571 |
3436 |
|
|
|
|
15 |
Bu |
3432 |
3302 |
|
|
|
|
16 |
Bu |
1728 |
1663 |
|
|
|
|
17 |
Bu |
1196 |
1151 |
|
|
|
|
18 |
Bu |
101 |
97 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15878.4 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15276.6 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(T)/6-31G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.671 |
0.802 |
0.000 |
N2 |
0.000 |
1.574 |
0.000 |
N3 |
0.000 |
-1.574 |
0.000 |
H4 |
0.225 |
2.147 |
0.815 |
H5 |
0.225 |
2.147 |
-0.815 |
H6 |
-0.671 |
-0.802 |
0.000 |
H7 |
-0.225 |
-2.147 |
-0.815 |
H8 |
-0.225 |
-2.147 |
0.815 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 | | 1.0225 | 2.4684 | 1.6353 | 1.6353 | 2.0910 | 3.1883 | 3.1883 |
N2 | 1.0225 | | 3.1472 | 1.0219 | 1.0219 | 2.4684 | 3.8159 | 3.8159 | N3 | 2.4684 | 3.1472 | | 3.8159 | 3.8159 | 1.0225 | 1.0219 | 1.0219 | H4 | 1.6353 | 1.0219 | 3.8159 | | 1.6305 | 3.1883 | 4.6159 | 4.3184 | H5 | 1.6353 | 1.0219 | 3.8159 | 1.6305 | | 3.1883 | 4.3184 | 4.6159 | H6 | 2.0910 | 2.4684 | 1.0225 | 3.1883 | 3.1883 | | 1.6353 | 1.6353 | H7 | 3.1883 | 3.8159 | 1.0219 | 4.6159 | 4.3184 | 1.6353 | | 1.6305 | H8 | 3.1883 | 3.8159 | 1.0219 | 4.3184 | 4.6159 | 1.6353 | 1.6305 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
H4 |
106.239 |
|
H1 |
N2 |
H5 |
106.239 |
H1 |
H3 |
N6 |
56.768 |
|
H1 |
H3 |
H7 |
126.881 |
H1 |
H3 |
H8 |
126.881 |
|
N2 |
H1 |
H3 |
123.232 |
H4 |
N2 |
H5 |
105.825 |
|
N6 |
H3 |
H7 |
106.239 |
N6 |
H3 |
H8 |
106.239 |
|
H7 |
H3 |
H8 |
105.825 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -112.751402 |
Energy at 298.15K | -112.756864 |
HF Energy | -112.371729 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.206189 |
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(T)/6-31G*
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' |
3573 |
3437 |
|
|
|
|
2 |
A' |
3572 |
3437 |
|
|
|
|
3 |
A' |
3433 |
3303 |
|
|
|
|
4 |
A' |
3430 |
3300 |
|
|
|
|
5 |
A' |
1754 |
1687 |
|
|
|
|
6 |
A' |
1729 |
1664 |
|
|
|
|
7 |
A' |
1219 |
1173 |
|
|
|
|
8 |
A' |
1194 |
1149 |
|
|
|
|
9 |
A' |
484 |
465 |
|
|
|
|
10 |
A' |
151 |
146 |
|
|
|
|
11 |
A' |
103 |
99 |
|
|
|
|
12 |
A" |
3571 |
3436 |
|
|
|
|
13 |
A" |
3571 |
3435 |
|
|
|
|
14 |
A" |
1768 |
1701 |
|
|
|
|
15 |
A" |
1756 |
1689 |
|
|
|
|
16 |
A" |
256 |
246 |
|
|
|
|
17 |
A" |
129 |
124 |
|
|
|
|
18 |
A" |
99 |
95 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15895.1 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 15292.6 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(T)/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-0.669 |
-0.801 |
0.000 |
N2 |
-0.000 |
-1.574 |
0.000 |
N3 |
-0.000 |
1.574 |
0.000 |
H4 |
-0.225 |
-2.147 |
0.815 |
H5 |
-0.225 |
-2.147 |
-0.815 |
H6 |
0.668 |
0.800 |
0.000 |
H7 |
0.226 |
2.147 |
-0.815 |
H8 |
0.226 |
2.147 |
0.815 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 | | 1.0224 | 2.4672 | 1.6356 | 1.6356 | 2.0853 | 3.1868 | 3.1868 |
N2 | 1.0224 | | 3.1479 | 1.0218 | 1.0218 | 2.4658 | 3.8160 | 3.8160 | N3 | 2.4672 | 3.1479 | | 3.8163 | 3.8163 | 1.0224 | 1.0218 | 1.0218 | H4 | 1.6356 | 1.0218 | 3.8163 | | 1.6303 | 3.1855 | 4.6158 | 4.3183 | H5 | 1.6356 | 1.0218 | 3.8163 | 1.6303 | | 3.1855 | 4.3183 | 4.6158 | H6 | 2.0853 | 2.4658 | 1.0224 | 3.1855 | 3.1855 | | 1.6356 | 1.6356 | H7 | 3.1868 | 3.8160 | 1.0218 | 4.6158 | 4.3183 | 1.6356 | | 1.6303 | H8 | 3.1868 | 3.8160 | 1.0218 | 4.3183 | 4.6158 | 1.6356 | 1.6303 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
H4 |
106.283 |
|
H1 |
N2 |
H5 |
106.283 |
H1 |
H3 |
N6 |
56.511 |
|
H1 |
H3 |
H7 |
126.865 |
H1 |
H3 |
H8 |
126.865 |
|
N2 |
H1 |
H3 |
123.397 |
H4 |
N2 |
H5 |
105.832 |
|
N6 |
H3 |
H7 |
106.277 |
N6 |
H3 |
H8 |
106.277 |
|
H7 |
H3 |
H8 |
105.828 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability