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S1C2
Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
Geometric Data calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP=FULLultrafine/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -207.908850 |
Energy at 298.15K | |
HF Energy | -207.636664 |
Nuclear repulsion energy | 102.286115 |
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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
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 |
3855 |
3855 |
52.70 |
61.22 |
0.17 |
0.30 |
2 |
A |
3131 |
3131 |
2.10 |
71.49 |
0.38 |
0.56 |
3 |
A |
3054 |
3054 |
19.38 |
114.54 |
0.10 |
0.19 |
4 |
A |
2288 |
2288 |
0.63 |
68.87 |
0.15 |
0.26 |
5 |
A |
1505 |
1505 |
4.06 |
7.25 |
0.64 |
0.78 |
6 |
A |
1422 |
1422 |
37.50 |
2.64 |
0.75 |
0.86 |
7 |
A |
1377 |
1377 |
3.51 |
2.68 |
0.61 |
0.76 |
8 |
A |
1231 |
1231 |
19.15 |
2.44 |
0.33 |
0.49 |
9 |
A |
1082 |
1082 |
100.15 |
7.19 |
0.24 |
0.39 |
10 |
A |
997 |
997 |
24.42 |
0.49 |
0.30 |
0.46 |
11 |
A |
902 |
902 |
14.56 |
3.43 |
0.06 |
0.12 |
12 |
A |
581 |
581 |
1.08 |
1.78 |
0.14 |
0.24 |
13 |
A |
373 |
373 |
32.16 |
0.80 |
0.74 |
0.85 |
14 |
A |
293 |
293 |
106.61 |
1.42 |
0.75 |
0.86 |
15 |
A |
214 |
214 |
12.94 |
2.54 |
0.75 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 11152.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11152.7 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 B2PLYP=FULLultrafine/6-311+G(3df,2p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.568 |
0.590 |
0.038 |
C2 |
0.823 |
0.112 |
-0.005 |
O3 |
-1.508 |
-0.450 |
-0.109 |
H4 |
-0.710 |
1.147 |
0.967 |
H5 |
-0.729 |
1.275 |
-0.790 |
H6 |
-1.402 |
-1.080 |
0.607 |
N7 |
1.911 |
-0.280 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4708 | 1.4095 | 1.0921 | 1.0871 | 1.9517 | 2.6269 |
C2 | 1.4708 | | 2.3998 | 2.0891 | 2.0916 | 2.5972 | 1.1563 | O3 | 1.4095 | 2.3998 | | 2.0843 | 2.0114 | 0.9606 | 3.4242 | H4 | 1.0921 | 2.0891 | 2.0843 | | 1.7618 | 2.3599 | 3.1410 | H5 | 1.0871 | 2.0916 | 2.0114 | 1.7618 | | 2.8203 | 3.1596 | H6 | 1.9517 | 2.5972 | 0.9606 | 2.3599 | 2.8203 | | 3.4641 | N7 | 2.6269 | 1.1563 | 3.4242 | 3.1410 | 3.1596 | 3.4641 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.520 |
|
C1 |
O3 |
H6 |
109.407 |
C2 |
C1 |
O3 |
112.839 |
|
C2 |
C1 |
H4 |
108.297 |
C2 |
C1 |
H5 |
108.786 |
|
O3 |
C1 |
H4 |
112.235 |
O3 |
C1 |
H5 |
106.631 |
|
H4 |
C1 |
H5 |
107.886 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability