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S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -133.786544 |
Energy at 298.15K | -133.792012 |
HF Energy | -133.126916 |
Nuclear repulsion energy | 70.995922 |
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 CCSD(T)=FULL/aug-cc-pVTZ
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' |
3426 |
3302 |
|
|
|
|
2 |
A' |
3122 |
3008 |
|
|
|
|
3 |
A' |
3102 |
2990 |
|
|
|
|
4 |
A' |
3040 |
2930 |
|
|
|
|
5 |
A' |
1708 |
1646 |
|
|
|
|
6 |
A' |
1500 |
1445 |
|
|
|
|
7 |
A' |
1437 |
1385 |
|
|
|
|
8 |
A' |
1412 |
1360 |
|
|
|
|
9 |
A' |
1283 |
1236 |
|
|
|
|
10 |
A' |
1078 |
1039 |
|
|
|
|
11 |
A' |
920 |
887 |
|
|
|
|
12 |
A' |
487 |
469 |
|
|
|
|
13 |
A" |
3098 |
2986 |
|
|
|
|
14 |
A" |
1496 |
1441 |
|
|
|
|
15 |
A" |
1143 |
1102 |
|
|
|
|
16 |
A" |
1079 |
1040 |
|
|
|
|
17 |
A" |
692 |
667 |
|
|
|
|
18 |
A" |
183 |
177 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15102.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 14554.2 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 CCSD(T)=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.022 |
-0.611 |
0.000 |
C2 |
0.000 |
0.485 |
0.000 |
N3 |
1.267 |
0.362 |
0.000 |
H4 |
-0.545 |
-1.591 |
0.000 |
H5 |
-1.663 |
-0.527 |
0.879 |
H6 |
-1.663 |
-0.527 |
-0.879 |
H7 |
-0.391 |
1.499 |
0.000 |
H8 |
1.520 |
-0.628 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.4980 | 2.4871 | 1.0900 | 1.0914 | 1.0914 | 2.2021 | 2.5416 |
C2 | 1.4980 | | 1.2733 | 2.1461 | 2.1360 | 2.1360 | 1.0870 | 1.8836 | N3 | 2.4871 | 1.2733 | | 2.6642 | 3.1862 | 3.1862 | 2.0108 | 1.0214 | H4 | 1.0900 | 2.1461 | 2.6642 | | 1.7764 | 1.7764 | 3.0939 | 2.2785 | H5 | 1.0914 | 2.1360 | 3.1862 | 1.7764 | | 1.7573 | 2.5486 | 3.3040 | H6 | 1.0914 | 2.1360 | 3.1862 | 1.7764 | 1.7573 | | 2.5486 | 3.3040 | H7 | 2.2021 | 1.0870 | 2.0108 | 3.0939 | 2.5486 | 2.5486 | | 2.8591 | H8 | 2.5416 | 1.8836 | 1.0214 | 2.2785 | 3.3040 | 3.3040 | 2.8591 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
127.464 |
|
C1 |
C2 |
H7 |
115.921 |
C2 |
C1 |
H4 |
111.066 |
|
C2 |
C1 |
H5 |
110.172 |
C2 |
C1 |
H6 |
110.172 |
|
C2 |
N3 |
H8 |
109.852 |
N3 |
C2 |
H7 |
116.615 |
|
H4 |
C1 |
H5 |
109.049 |
H4 |
C1 |
H6 |
109.049 |
|
H5 |
C1 |
H6 |
107.241 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability