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S1C2
Vibrational Frequencies calculated at HF/aug-cc-pVDZ
Geometric Data calculated at HF/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HF/aug-cc-pVDZ
| hartrees |
Energy at 0K | -206.804107 |
Energy at 298.15K | -206.807650 |
HF Energy | -206.804107 |
Nuclear repulsion energy | 102.935134 |
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 HF/aug-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 |
4156 |
3785 |
79.36 |
51.90 |
0.19 |
0.32 |
2 |
A |
3288 |
2994 |
5.73 |
64.55 |
0.43 |
0.60 |
3 |
A |
3213 |
2926 |
24.61 |
112.41 |
0.09 |
0.16 |
4 |
A |
2586 |
2355 |
2.37 |
69.30 |
0.12 |
0.21 |
5 |
A |
1598 |
1455 |
2.42 |
5.85 |
0.68 |
0.81 |
6 |
A |
1528 |
1391 |
67.63 |
1.56 |
0.75 |
0.86 |
7 |
A |
1474 |
1343 |
5.92 |
1.89 |
0.65 |
0.79 |
8 |
A |
1315 |
1198 |
22.99 |
1.50 |
0.39 |
0.57 |
9 |
A |
1204 |
1097 |
115.37 |
7.30 |
0.30 |
0.46 |
10 |
A |
1072 |
976 |
22.33 |
0.57 |
0.29 |
0.46 |
11 |
A |
950 |
865 |
25.62 |
4.33 |
0.08 |
0.15 |
12 |
A |
632 |
576 |
0.31 |
2.05 |
0.17 |
0.28 |
13 |
A |
415 |
378 |
29.34 |
1.17 |
0.75 |
0.86 |
14 |
A |
331 |
302 |
130.15 |
1.78 |
0.75 |
0.86 |
15 |
A |
241 |
219 |
16.17 |
3.03 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 12001.7 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 10928.7 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 HF/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.574 |
0.584 |
0.037 |
C2 |
0.829 |
0.100 |
-0.005 |
O3 |
-1.501 |
-0.443 |
-0.109 |
H4 |
-0.708 |
1.133 |
0.969 |
H5 |
-0.721 |
1.273 |
-0.789 |
H6 |
-1.422 |
-1.067 |
0.595 |
N7 |
1.904 |
-0.271 |
-0.014 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4854 | 1.3912 | 1.0898 | 1.0855 | 1.9383 | 2.6215 |
C2 | 1.4854 | | 2.3946 | 2.0930 | 2.0960 | 2.6061 | 1.1362 | O3 | 1.3912 | 2.3946 | | 2.0681 | 2.0039 | 0.9441 | 3.4099 | H4 | 1.0898 | 2.0930 | 2.0681 | | 1.7636 | 2.3435 | 3.1234 | H5 | 1.0855 | 2.0960 | 2.0039 | 1.7636 | | 2.8077 | 3.1416 | H6 | 1.9383 | 2.6061 | 0.9441 | 2.3435 | 2.8077 | | 3.4738 | N7 | 2.6215 | 1.1362 | 3.4099 | 3.1234 | 3.1416 | 3.4738 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.778 |
|
C1 |
O3 |
H6 |
110.746 |
C2 |
C1 |
O3 |
112.661 |
|
C2 |
C1 |
H4 |
107.740 |
C2 |
C1 |
H5 |
108.219 |
|
O3 |
C1 |
H4 |
112.367 |
O3 |
C1 |
H5 |
107.373 |
|
H4 |
C1 |
H5 |
108.331 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.115 |
|
|
|
2 |
C |
-0.234 |
|
|
|
3 |
O |
-0.600 |
|
|
|
4 |
H |
-0.022 |
|
|
|
5 |
H |
-0.089 |
|
|
|
6 |
H |
0.121 |
|
|
|
7 |
N |
-0.291 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.707 |
1.288 |
1.348 |
3.287 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.799 |
1.194 |
-2.027 |
y |
1.194 |
-20.862 |
-1.801 |
z |
-2.027 |
-1.801 |
-22.092 |
|
Traceless |
| x | y | z |
x |
-11.322 |
1.194 |
-2.027 |
y |
1.194 |
6.583 |
-1.801 |
z |
-2.027 |
-1.801 |
4.739 |
|
Polar |
3z2-r2 | 9.478 |
x2-y2 | -11.937 |
xy | 1.194 |
xz | -2.027 |
yz | -1.801 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.891 |
-0.350 |
-0.037 |
y |
-0.350 |
4.252 |
-0.054 |
z |
-0.037 |
-0.054 |
3.814 |
<r2> (average value of r
2) Å
2
<r2> |
78.556 |
(<r2>)1/2 |
8.863 |