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S1C2
Vibrational Frequencies calculated at HSEh1PBE/6-311G**
Geometric Data calculated at HSEh1PBE/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HSEh1PBE/6-311G**
| hartrees |
Energy at 0K | -133.833795 |
Energy at 298.15K | -133.839244 |
HF Energy | -133.833795 |
Nuclear repulsion energy | 71.025399 |
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 HSEh1PBE/6-311G**
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' |
3439 |
3303 |
4.73 |
|
|
|
2 |
A' |
3135 |
3011 |
25.67 |
|
|
|
3 |
A' |
3073 |
2951 |
30.29 |
|
|
|
4 |
A' |
3039 |
2919 |
8.81 |
|
|
|
5 |
A' |
1759 |
1689 |
73.46 |
|
|
|
6 |
A' |
1472 |
1414 |
29.01 |
|
|
|
7 |
A' |
1433 |
1376 |
22.49 |
|
|
|
8 |
A' |
1387 |
1332 |
10.74 |
|
|
|
9 |
A' |
1285 |
1234 |
58.35 |
|
|
|
10 |
A' |
1070 |
1028 |
19.38 |
|
|
|
11 |
A' |
917 |
880 |
4.71 |
|
|
|
12 |
A' |
491 |
472 |
7.52 |
|
|
|
13 |
A" |
3108 |
2985 |
10.90 |
|
|
|
14 |
A" |
1466 |
1408 |
11.99 |
|
|
|
15 |
A" |
1156 |
1110 |
48.34 |
|
|
|
16 |
A" |
1074 |
1032 |
9.70 |
|
|
|
17 |
A" |
693 |
666 |
7.25 |
|
|
|
18 |
A" |
174 |
167 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15084.1 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 14486.8 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 HSEh1PBE/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.015 |
-0.622 |
0.000 |
C2 |
0.000 |
0.479 |
0.000 |
N3 |
1.261 |
0.380 |
0.000 |
H4 |
-0.539 |
-1.606 |
0.000 |
H5 |
-1.664 |
-0.542 |
0.879 |
H6 |
-1.664 |
-0.542 |
-0.879 |
H7 |
-0.410 |
1.496 |
0.000 |
H8 |
1.535 |
-0.607 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.4971 | 2.4866 | 1.0930 | 1.0952 | 1.0952 | 2.2024 | 2.5494 |
C2 | 1.4971 | | 1.2652 | 2.1538 | 2.1407 | 2.1407 | 1.0963 | 1.8801 | N3 | 2.4866 | 1.2652 | | 2.6807 | 3.1902 | 3.1902 | 2.0095 | 1.0239 | H4 | 1.0930 | 2.1538 | 2.6807 | | 1.7797 | 1.7797 | 3.1047 | 2.3023 | H5 | 1.0952 | 2.1407 | 3.1902 | 1.7797 | | 1.7573 | 2.5493 | 3.3174 | H6 | 1.0952 | 2.1407 | 3.1902 | 1.7797 | 1.7573 | | 2.5493 | 3.3174 | H7 | 2.2024 | 1.0963 | 2.0095 | 3.1047 | 2.5493 | 2.5493 | | 2.8640 | H8 | 2.5494 | 1.8801 | 1.0239 | 2.3023 | 3.3174 | 3.3174 | 2.8640 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.166 |
|
C1 |
C2 |
H7 |
115.388 |
C2 |
C1 |
H4 |
111.562 |
|
C2 |
C1 |
H5 |
110.379 |
C2 |
C1 |
H6 |
110.379 |
|
C2 |
N3 |
H8 |
109.989 |
N3 |
C2 |
H7 |
116.445 |
|
H4 |
C1 |
H5 |
108.842 |
H4 |
C1 |
H6 |
108.842 |
|
H5 |
C1 |
H6 |
106.696 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.348 |
|
|
|
2 |
C |
-0.015 |
|
|
|
3 |
N |
-0.322 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.160 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.012 |
-1.441 |
0.000 |
2.475 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.149 |
-3.200 |
0.000 |
y |
-3.200 |
-18.907 |
0.000 |
z |
0.000 |
0.000 |
-19.677 |
|
Traceless |
| x | y | z |
x |
-1.857 |
-3.200 |
0.000 |
y |
-3.200 |
1.507 |
0.000 |
z |
0.000 |
0.000 |
0.351 |
|
Polar |
3z2-r2 | 0.701 |
x2-y2 | -2.243 |
xy | -3.200 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.761 |
-0.040 |
0.000 |
y |
-0.040 |
4.402 |
0.000 |
z |
0.000 |
0.000 |
3.112 |
<r2> (average value of r
2) Å
2
<r2> |
50.123 |
(<r2>)1/2 |
7.080 |