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S1C2
Vibrational Frequencies calculated at PBEPBE/TZVP
Geometric Data calculated at PBEPBE/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBEPBE/TZVP
| hartrees |
Energy at 0K | -133.822078 |
Energy at 298.15K | -133.827470 |
HF Energy | -133.822078 |
Nuclear repulsion energy | 70.529039 |
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 PBEPBE/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' |
3292 |
3255 |
11.38 |
|
|
|
2 |
A' |
3052 |
3018 |
23.11 |
|
|
|
3 |
A' |
2986 |
2952 |
29.89 |
|
|
|
4 |
A' |
2959 |
2926 |
7.98 |
|
|
|
5 |
A' |
1669 |
1650 |
67.01 |
|
|
|
6 |
A' |
1427 |
1411 |
28.64 |
|
|
|
7 |
A' |
1390 |
1375 |
17.71 |
|
|
|
8 |
A' |
1343 |
1328 |
13.18 |
|
|
|
9 |
A' |
1237 |
1224 |
54.38 |
|
|
|
10 |
A' |
1035 |
1023 |
17.72 |
|
|
|
11 |
A' |
884 |
874 |
6.11 |
|
|
|
12 |
A' |
478 |
472 |
7.48 |
|
|
|
13 |
A" |
3022 |
2988 |
8.25 |
|
|
|
14 |
A" |
1422 |
1406 |
11.83 |
|
|
|
15 |
A" |
1115 |
1102 |
46.49 |
|
|
|
16 |
A" |
1038 |
1026 |
7.64 |
|
|
|
17 |
A" |
671 |
663 |
6.46 |
|
|
|
18 |
A" |
174 |
172 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14596.8 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 14433.3 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 PBEPBE/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.024 |
-0.621 |
0.000 |
C2 |
0.000 |
0.479 |
0.000 |
N3 |
1.273 |
0.379 |
0.000 |
H4 |
-0.552 |
-1.614 |
0.000 |
H5 |
-1.678 |
-0.538 |
0.883 |
H6 |
-1.678 |
-0.538 |
-0.883 |
H7 |
-0.407 |
1.504 |
0.000 |
H8 |
1.550 |
-0.617 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5029 | 2.5054 | 1.0997 | 1.1022 | 1.1022 | 2.2133 | 2.5745 |
C2 | 1.5029 | | 1.2766 | 2.1648 | 2.1516 | 2.1516 | 1.1032 | 1.8986 | N3 | 2.5054 | 1.2766 | | 2.7028 | 3.2138 | 3.2138 | 2.0214 | 1.0345 | H4 | 1.0997 | 2.1648 | 2.7028 | | 1.7911 | 1.7911 | 3.1221 | 2.3269 | H5 | 1.1022 | 2.1516 | 3.2138 | 1.7911 | | 1.7666 | 2.5623 | 3.3481 | H6 | 1.1022 | 2.1516 | 3.2138 | 1.7911 | 1.7666 | | 2.5623 | 3.3481 | H7 | 2.2133 | 1.1032 | 2.0214 | 3.1221 | 2.5623 | 2.5623 | | 2.8863 | H8 | 2.5745 | 1.8986 | 1.0345 | 2.3269 | 3.3481 | 3.3481 | 2.8863 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.490 |
|
C1 |
C2 |
H7 |
115.409 |
C2 |
C1 |
H4 |
111.623 |
|
C2 |
C1 |
H5 |
110.410 |
C2 |
C1 |
H6 |
110.410 |
|
C2 |
N3 |
H8 |
110.029 |
N3 |
C2 |
H7 |
116.102 |
|
H4 |
C1 |
H5 |
108.861 |
H4 |
C1 |
H6 |
108.861 |
|
H5 |
C1 |
H6 |
106.523 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.327 |
|
|
|
2 |
C |
-0.119 |
|
|
|
3 |
N |
-0.216 |
|
|
|
4 |
H |
0.114 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.082 |
-1.499 |
0.000 |
2.566 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.622 |
-3.255 |
0.000 |
y |
-3.255 |
-19.313 |
0.000 |
z |
0.000 |
0.000 |
-19.994 |
|
Traceless |
| x | y | z |
x |
-1.968 |
-3.255 |
0.000 |
y |
-3.255 |
1.495 |
0.000 |
z |
0.000 |
0.000 |
0.473 |
|
Polar |
3z2-r2 | 0.947 |
x2-y2 | -2.308 |
xy | -3.255 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.425 |
0.030 |
0.000 |
y |
0.030 |
4.869 |
0.000 |
z |
0.000 |
0.000 |
3.573 |
<r2> (average value of r
2) Å
2
<r2> |
50.910 |
(<r2>)1/2 |
7.135 |