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S1C2
Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
Geometric Data calculated at PBEPBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at PBEPBE/cc-pVDZ
| hartrees |
Energy at 0K | -207.726379 |
Energy at 298.15K | -207.729669 |
HF Energy | -207.726379 |
Nuclear repulsion energy | 101.334036 |
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/cc-pVDZ
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 |
3654 |
3633 |
30.54 |
71.63 |
0.27 |
0.43 |
2 |
A |
3022 |
3005 |
4.42 |
97.29 |
0.37 |
0.54 |
3 |
A |
2915 |
2898 |
31.72 |
134.51 |
0.17 |
0.30 |
4 |
A |
2267 |
2254 |
0.33 |
63.67 |
0.24 |
0.39 |
5 |
A |
1401 |
1393 |
4.52 |
15.68 |
0.64 |
0.78 |
6 |
A |
1367 |
1359 |
40.11 |
7.03 |
0.74 |
0.85 |
7 |
A |
1311 |
1304 |
2.20 |
6.50 |
0.72 |
0.84 |
8 |
A |
1176 |
1169 |
12.19 |
5.52 |
0.57 |
0.73 |
9 |
A |
1055 |
1049 |
97.58 |
4.44 |
0.36 |
0.53 |
10 |
A |
946 |
940 |
14.70 |
0.89 |
0.30 |
0.47 |
11 |
A |
882 |
877 |
12.63 |
2.23 |
0.18 |
0.31 |
12 |
A |
566 |
563 |
2.91 |
1.91 |
0.26 |
0.41 |
13 |
A |
386 |
384 |
58.01 |
1.24 |
0.72 |
0.84 |
14 |
A |
298 |
296 |
70.92 |
4.21 |
0.75 |
0.85 |
15 |
A |
203 |
202 |
6.31 |
3.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10725.0 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10662.8 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 PBEPBE/cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.578 |
0.590 |
0.039 |
C2 |
0.825 |
0.127 |
-0.007 |
O3 |
-1.516 |
-0.460 |
-0.110 |
H4 |
-0.712 |
1.179 |
0.978 |
H5 |
-0.746 |
1.289 |
-0.807 |
H6 |
-1.364 |
-1.086 |
0.627 |
N7 |
1.924 |
-0.286 |
-0.016 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4775 | 1.4163 | 1.1173 | 1.1094 | 1.9425 | 2.6512 |
C2 | 1.4775 | | 2.4155 | 2.1070 | 2.1110 | 2.5812 | 1.1744 | O3 | 1.4163 | 2.4155 | | 2.1258 | 2.0341 | 0.9784 | 3.4460 | H4 | 1.1173 | 2.1070 | 2.1258 | | 1.7883 | 2.3836 | 3.1756 | H5 | 1.1094 | 2.1110 | 2.0341 | 1.7883 | | 2.8418 | 3.1991 | H6 | 1.9425 | 2.5812 | 0.9784 | 2.3836 | 2.8418 | | 3.4445 | N7 | 2.6512 | 1.1744 | 3.4460 | 3.1756 | 3.1991 | 3.4445 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
177.338 |
|
C1 |
O3 |
H6 |
107.004 |
C2 |
C1 |
O3 |
113.160 |
|
C2 |
C1 |
H4 |
107.783 |
C2 |
C1 |
H5 |
108.540 |
|
O3 |
C1 |
H4 |
113.556 |
O3 |
C1 |
H5 |
106.661 |
|
H4 |
C1 |
H5 |
106.859 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.141 |
|
|
|
2 |
C |
-0.116 |
|
|
|
3 |
O |
-0.220 |
|
|
|
4 |
H |
0.067 |
|
|
|
5 |
H |
0.086 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
N |
-0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.345 |
0.959 |
1.197 |
2.802 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.711 |
1.138 |
-1.675 |
y |
1.138 |
-20.453 |
-1.665 |
z |
-1.675 |
-1.665 |
-21.672 |
|
Traceless |
| x | y | z |
x |
-9.649 |
1.138 |
-1.675 |
y |
1.138 |
5.739 |
-1.665 |
z |
-1.675 |
-1.665 |
3.910 |
|
Polar |
3z2-r2 | 7.820 |
x2-y2 | -10.258 |
xy | 1.138 |
xz | -1.675 |
yz | -1.665 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.641 |
-0.466 |
-0.043 |
y |
-0.466 |
3.794 |
-0.133 |
z |
-0.043 |
-0.133 |
3.185 |
<r2> (average value of r
2) Å
2
<r2> |
79.267 |
(<r2>)1/2 |
8.903 |