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S1C2
Vibrational Frequencies calculated at TPSSh/6-31G**
Geometric Data calculated at TPSSh/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/6-31G**
| hartrees |
Energy at 0K | -133.964934 |
Energy at 298.15K | -133.970362 |
HF Energy | -133.964934 |
Nuclear repulsion energy | 70.616266 |
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**
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' |
3379 |
3240 |
14.92 |
|
|
|
2 |
A' |
3128 |
2999 |
34.44 |
|
|
|
3 |
A' |
3080 |
2953 |
31.71 |
|
|
|
4 |
A' |
3033 |
2908 |
12.12 |
|
|
|
5 |
A' |
1730 |
1659 |
62.15 |
|
|
|
6 |
A' |
1504 |
1442 |
23.07 |
|
|
|
7 |
A' |
1442 |
1383 |
22.90 |
|
|
|
8 |
A' |
1410 |
1352 |
3.50 |
|
|
|
9 |
A' |
1289 |
1236 |
58.19 |
|
|
|
10 |
A' |
1069 |
1025 |
19.47 |
|
|
|
11 |
A' |
907 |
870 |
4.03 |
|
|
|
12 |
A' |
482 |
462 |
7.45 |
|
|
|
13 |
A" |
3098 |
2970 |
16.16 |
|
|
|
14 |
A" |
1498 |
1436 |
7.00 |
|
|
|
15 |
A" |
1157 |
1109 |
45.39 |
|
|
|
16 |
A" |
1077 |
1032 |
8.87 |
|
|
|
17 |
A" |
681 |
653 |
8.81 |
|
|
|
18 |
A" |
176 |
169 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15069.9 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 14447.5 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**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.024 |
-0.624 |
0.000 |
C2 |
0.000 |
0.481 |
0.000 |
N3 |
1.272 |
0.382 |
0.000 |
H4 |
-0.550 |
-1.611 |
0.000 |
H5 |
-1.673 |
-0.543 |
0.880 |
H6 |
-1.673 |
-0.543 |
-0.880 |
H7 |
-0.408 |
1.498 |
0.000 |
H8 |
1.543 |
-0.611 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5065 | 2.5068 | 1.0942 | 1.0967 | 1.0967 | 2.2099 | 2.5669 |
C2 | 1.5065 | | 1.2759 | 2.1627 | 2.1501 | 2.1501 | 1.0961 | 1.8903 | N3 | 2.5068 | 1.2759 | | 2.7003 | 3.2101 | 3.2101 | 2.0171 | 1.0295 | H4 | 1.0942 | 2.1627 | 2.7003 | | 1.7818 | 1.7818 | 3.1120 | 2.3196 | H5 | 1.0967 | 2.1501 | 3.2101 | 1.7818 | | 1.7605 | 2.5578 | 3.3351 | H6 | 1.0967 | 2.1501 | 3.2101 | 1.7818 | 1.7605 | | 2.5578 | 3.3351 | H7 | 2.2099 | 1.0961 | 2.0171 | 3.1120 | 2.5578 | 2.5578 | | 2.8733 | H8 | 2.5669 | 1.8903 | 1.0295 | 2.3196 | 3.3351 | 3.3351 | 2.8733 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.374 |
|
C1 |
C2 |
H7 |
115.324 |
C2 |
C1 |
H4 |
111.536 |
|
C2 |
C1 |
H5 |
110.372 |
C2 |
C1 |
H6 |
110.372 |
|
C2 |
N3 |
H8 |
109.700 |
N3 |
C2 |
H7 |
116.302 |
|
H4 |
C1 |
H5 |
108.833 |
H4 |
C1 |
H6 |
108.833 |
|
H5 |
C1 |
H6 |
106.756 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.412 |
|
|
|
2 |
C |
0.115 |
|
|
|
3 |
N |
-0.480 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.981 |
-1.435 |
0.000 |
2.446 |
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 |
5.561 |
-0.110 |
0.000 |
y |
-0.110 |
4.209 |
0.000 |
z |
0.000 |
0.000 |
2.773 |
<r2> (average value of r
2) Å
2
<r2> |
50.464 |
(<r2>)1/2 |
7.104 |