Jump to
S1C2
Energy calculated at TPSSh/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.886780 |
Energy at 298.15K | -169.890930 |
HF Energy | -169.886780 |
Nuclear repulsion energy | 71.041871 |
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 TPSSh/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' |
3698 |
3568 |
34.46 |
|
|
|
2 |
A' |
3500 |
3378 |
1.89 |
|
|
|
3 |
A' |
3107 |
2998 |
38.07 |
|
|
|
4 |
A' |
1729 |
1669 |
236.71 |
|
|
|
5 |
A' |
1396 |
1347 |
27.48 |
|
|
|
6 |
A' |
1383 |
1335 |
4.34 |
|
|
|
7 |
A' |
1185 |
1144 |
92.88 |
|
|
|
8 |
A' |
1074 |
1036 |
162.96 |
|
|
|
9 |
A' |
575 |
555 |
47.52 |
|
|
|
10 |
A" |
1052 |
1015 |
0.20 |
|
|
|
11 |
A" |
835 |
805 |
25.68 |
|
|
|
12 |
A" |
643 |
621 |
159.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10088.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9735.1 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 TPSSh/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.414 |
0.000 |
O2 |
-1.115 |
-0.334 |
0.000 |
N3 |
1.161 |
-0.093 |
0.000 |
H4 |
-0.269 |
1.474 |
0.000 |
H5 |
-0.824 |
-1.260 |
0.000 |
H6 |
1.884 |
0.623 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.3427 | 1.2668 | 1.0940 | 1.8655 | 1.8961 |
O2 | 1.3427 | | 2.2889 | 1.9967 | 0.9699 | 3.1485 | N3 | 1.2668 | 2.2889 | | 2.1213 | 2.3031 | 1.0176 | H4 | 1.0940 | 1.9967 | 2.1213 | | 2.7898 | 2.3153 | H5 | 1.8655 | 0.9699 | 2.3031 | 2.7898 | | 3.2989 | H6 | 1.8961 | 3.1485 | 1.0176 | 2.3153 | 3.2989 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
106.429 |
|
C1 |
N3 |
H6 |
111.737 |
O2 |
C1 |
N3 |
122.575 |
|
O2 |
C1 |
H4 |
109.640 |
N3 |
C1 |
H4 |
127.785 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.131 |
|
|
|
2 |
O |
-0.366 |
|
|
|
3 |
N |
-0.441 |
|
|
|
4 |
H |
0.109 |
|
|
|
5 |
H |
0.320 |
|
|
|
6 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.077 |
0.875 |
0.000 |
0.878 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.963 |
0.075 |
0.000 |
y |
0.075 |
3.066 |
0.000 |
z |
0.000 |
0.000 |
1.901 |
<r2> (average value of r
2) Å
2
<r2> |
40.421 |
(<r2>)1/2 |
6.358 |
Jump to
S1C1
Energy calculated at TPSSh/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.886780 |
Energy at 298.15K | -169.890929 |
HF Energy | -169.886780 |
Nuclear repulsion energy | 71.041489 |
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 TPSSh/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' |
3700 |
3570 |
34.55 |
|
|
|
2 |
A' |
3502 |
3379 |
1.90 |
|
|
|
3 |
A' |
3108 |
2999 |
37.99 |
|
|
|
4 |
A' |
1730 |
1669 |
236.39 |
|
|
|
5 |
A' |
1396 |
1347 |
27.19 |
|
|
|
6 |
A' |
1382 |
1334 |
4.56 |
|
|
|
7 |
A' |
1184 |
1143 |
92.95 |
|
|
|
8 |
A' |
1073 |
1036 |
163.22 |
|
|
|
9 |
A' |
575 |
555 |
47.60 |
|
|
|
10 |
A" |
1052 |
1015 |
0.20 |
|
|
|
11 |
A" |
834 |
805 |
25.83 |
|
|
|
12 |
A" |
641 |
619 |
159.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10087.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 9734.7 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 TPSSh/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.419 |
0.000 |
O2 |
-1.114 |
-0.338 |
0.000 |
N3 |
1.159 |
-0.095 |
0.000 |
H4 |
-0.272 |
1.478 |
0.000 |
H5 |
-0.804 |
-1.260 |
0.000 |
H6 |
1.872 |
0.633 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.3463 | 1.2676 | 1.0930 | 1.8613 | 1.8846 |
O2 | 1.3463 | | 2.2853 | 2.0010 | 0.9727 | 3.1397 | N3 | 1.2676 | 2.2853 | | 2.1257 | 2.2825 | 1.0191 | H4 | 1.0930 | 2.0010 | 2.1257 | | 2.7887 | 2.3045 | H5 | 1.8613 | 0.9727 | 2.2825 | 2.7887 | | 3.2780 | H6 | 1.8846 | 3.1397 | 1.0191 | 2.3045 | 3.2780 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
105.635 |
|
C1 |
N3 |
H6 |
110.537 |
O2 |
C1 |
N3 |
121.901 |
|
O2 |
C1 |
H4 |
109.800 |
N3 |
C1 |
H4 |
128.299 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability