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S1C2
Vibrational Frequencies calculated at CID/3-21G*
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CID/3-21G*
| hartrees |
Energy at 0K | -205.982289 |
Energy at 298.15K | -205.985817 |
HF Energy | -205.610380 |
Nuclear repulsion energy | 101.074910 |
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 CID/3-21G*
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 |
3641 |
3388 |
8.08 |
|
|
|
2 |
A |
3199 |
2977 |
4.44 |
|
|
|
3 |
A |
3118 |
2901 |
20.91 |
|
|
|
4 |
A |
2424 |
2255 |
2.33 |
|
|
|
5 |
A |
1608 |
1496 |
3.60 |
|
|
|
6 |
A |
1463 |
1362 |
21.45 |
|
|
|
7 |
A |
1447 |
1347 |
6.57 |
|
|
|
8 |
A |
1306 |
1215 |
22.57 |
|
|
|
9 |
A |
1062 |
988 |
17.83 |
|
|
|
10 |
A |
1022 |
951 |
73.99 |
|
|
|
11 |
A |
910 |
847 |
31.61 |
|
|
|
12 |
A |
615 |
572 |
1.93 |
|
|
|
13 |
A |
455 |
424 |
43.09 |
|
|
|
14 |
A |
348 |
324 |
148.17 |
|
|
|
15 |
A |
238 |
222 |
7.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11427.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 10633.5 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 CID/3-21G*
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.557 |
0.610 |
0.037 |
C2 |
0.837 |
0.119 |
0.003 |
O3 |
-1.527 |
-0.462 |
-0.115 |
H4 |
-0.706 |
1.182 |
0.958 |
H5 |
-0.724 |
1.276 |
-0.809 |
H6 |
-1.456 |
-1.062 |
0.660 |
N7 |
1.918 |
-0.297 |
-0.018 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4787 | 1.4532 | 1.0944 | 1.0888 | 1.9982 | 2.6368 |
C2 | 1.4787 | | 2.4368 | 2.1030 | 2.1053 | 2.6613 | 1.1583 | O3 | 1.4532 | 2.4368 | | 2.1280 | 2.0357 | 0.9836 | 3.4503 | H4 | 1.0944 | 2.1030 | 2.1280 | | 1.7693 | 2.3853 | 3.1660 | H5 | 1.0888 | 2.1053 | 2.0357 | 1.7693 | | 2.8566 | 3.1740 | H6 | 1.9982 | 2.6613 | 0.9836 | 2.3853 | 2.8566 | | 3.5255 | N7 | 2.6368 | 1.1583 | 3.4503 | 3.1660 | 3.1740 | 3.5255 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.392 |
|
C1 |
O3 |
H6 |
108.641 |
C2 |
C1 |
O3 |
112.428 |
|
C2 |
C1 |
H4 |
108.713 |
C2 |
C1 |
H5 |
109.218 |
|
O3 |
C1 |
H4 |
112.534 |
O3 |
C1 |
H5 |
105.523 |
|
H4 |
C1 |
H5 |
108.273 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability