Jump to
S1C2
Energy calculated at CCSD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -132.930764 |
Energy at 298.15K | -132.934902 |
HF Energy | -132.477898 |
Nuclear repulsion energy | 64.202225 |
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)/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' |
3417 |
3345 |
|
|
|
|
2 |
A' |
3283 |
3214 |
|
|
|
|
3 |
A' |
3165 |
3098 |
|
|
|
|
4 |
A' |
3077 |
3011 |
|
|
|
|
5 |
A' |
1507 |
1475 |
|
|
|
|
6 |
A' |
1452 |
1421 |
|
|
|
|
7 |
A' |
1360 |
1331 |
|
|
|
|
8 |
A' |
1238 |
1212 |
|
|
|
|
9 |
A' |
1106 |
1082 |
|
|
|
|
10 |
A' |
987 |
966 |
|
|
|
|
11 |
A' |
477 |
467 |
|
|
|
|
12 |
A" |
1039 |
1017 |
|
|
|
|
13 |
A" |
767 |
750 |
|
|
|
|
14 |
A" |
675 |
661 |
|
|
|
|
15 |
A" |
516 |
505 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12032.3 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 11777.2 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)/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.426 |
0.000 |
C2 |
1.161 |
-0.388 |
0.000 |
N3 |
-1.202 |
-0.135 |
0.000 |
H4 |
0.148 |
1.524 |
0.000 |
H5 |
2.165 |
0.051 |
0.000 |
H6 |
1.046 |
-1.479 |
0.000 |
H7 |
-1.908 |
0.621 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4180 | 1.3268 | 1.1078 | 2.1977 | 2.1733 | 1.9181 |
C2 | 1.4180 | | 2.3769 | 2.1638 | 1.0962 | 1.0968 | 3.2307 | N3 | 1.3268 | 2.3769 | | 2.1389 | 3.3730 | 2.6196 | 1.0339 | H4 | 1.1078 | 2.1638 | 2.1389 | | 2.4981 | 3.1342 | 2.2458 | H5 | 2.1977 | 1.0962 | 3.3730 | 2.4981 | | 1.8954 | 4.1133 | H6 | 2.1733 | 1.0968 | 2.6196 | 3.1342 | 1.8954 | | 3.6244 | H7 | 1.9181 | 3.2307 | 1.0339 | 2.2458 | 4.1133 | 3.6244 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.358 |
|
C1 |
C2 |
H6 |
119.032 |
C1 |
N3 |
H7 |
108.046 |
|
C2 |
C1 |
N3 |
119.951 |
C2 |
C1 |
H4 |
117.367 |
|
N3 |
C1 |
H4 |
122.682 |
H5 |
C2 |
H6 |
119.611 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/cc-pVDZ
| hartrees |
Energy at 0K | -132.930727 |
Energy at 298.15K | -132.934832 |
HF Energy | -132.477453 |
Nuclear repulsion energy | 64.201306 |
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)/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' |
3363 |
3292 |
|
|
|
|
2 |
A' |
3263 |
3194 |
|
|
|
|
3 |
A' |
3146 |
3080 |
|
|
|
|
4 |
A' |
3134 |
3068 |
|
|
|
|
5 |
A' |
1492 |
1460 |
|
|
|
|
6 |
A' |
1445 |
1414 |
|
|
|
|
7 |
A' |
1375 |
1346 |
|
|
|
|
8 |
A' |
1232 |
1206 |
|
|
|
|
9 |
A' |
1129 |
1105 |
|
|
|
|
10 |
A' |
974 |
954 |
|
|
|
|
11 |
A' |
476 |
466 |
|
|
|
|
12 |
A" |
1072 |
1050 |
|
|
|
|
13 |
A" |
774 |
758 |
|
|
|
|
14 |
A" |
667 |
653 |
|
|
|
|
15 |
A" |
470 |
460 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12006.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 11752.0 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)/cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.456 |
0.000 |
C2 |
1.137 |
-0.393 |
0.000 |
N3 |
-1.270 |
0.073 |
0.000 |
H4 |
0.174 |
1.546 |
0.000 |
H5 |
2.155 |
0.015 |
0.000 |
H6 |
1.014 |
-1.485 |
0.000 |
H7 |
-1.278 |
-0.965 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4192 | 1.3266 | 1.1038 | 2.1998 | 2.1906 | 1.9115 |
C2 | 1.4192 | | 2.4518 | 2.1649 | 1.0966 | 1.0994 | 2.4822 | N3 | 1.3266 | 2.4518 | | 2.0632 | 3.4255 | 2.7651 | 1.0381 | H4 | 1.1038 | 2.1649 | 2.0632 | | 2.5034 | 3.1457 | 2.9012 | H5 | 2.1998 | 1.0966 | 3.4255 | 2.5034 | | 1.8850 | 3.5704 | H6 | 2.1906 | 1.0994 | 2.7651 | 3.1457 | 1.8850 | | 2.3506 | H7 | 1.9115 | 2.4822 | 1.0381 | 2.9012 | 3.5704 | 2.3506 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.409 |
|
C1 |
C2 |
H6 |
120.327 |
C1 |
N3 |
H7 |
107.245 |
|
C2 |
C1 |
N3 |
126.456 |
C2 |
C1 |
H4 |
117.655 |
|
N3 |
C1 |
H4 |
115.889 |
H5 |
C2 |
H6 |
118.265 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability