Jump to
S1C2
Energy calculated at QCISD(T)=FULL/6-31+G**
| hartrees |
Energy at 0K | -132.953291 |
Energy at 298.15K | -132.957442 |
HF Energy | -132.479414 |
Nuclear repulsion energy | 64.602613 |
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 QCISD(T)=FULL/6-31+G**
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' |
3493 |
3493 |
|
|
|
|
2 |
A' |
3330 |
3330 |
|
|
|
|
3 |
A' |
3217 |
3217 |
|
|
|
|
4 |
A' |
3130 |
3130 |
|
|
|
|
5 |
A' |
1546 |
1546 |
|
|
|
|
6 |
A' |
1489 |
1489 |
|
|
|
|
7 |
A' |
1371 |
1371 |
|
|
|
|
8 |
A' |
1260 |
1260 |
|
|
|
|
9 |
A' |
1124 |
1124 |
|
|
|
|
10 |
A' |
1013 |
1013 |
|
|
|
|
11 |
A' |
491 |
491 |
|
|
|
|
12 |
A" |
1040 |
1040 |
|
|
|
|
13 |
A" |
762 |
762 |
|
|
|
|
14 |
A" |
674 |
674 |
|
|
|
|
15 |
A" |
518 |
518 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12229.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12229.1 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 QCISD(T)=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.423 |
0.000 |
C2 |
1.160 |
-0.374 |
0.000 |
N3 |
-1.197 |
-0.144 |
0.000 |
H4 |
0.124 |
1.508 |
0.000 |
H5 |
2.145 |
0.071 |
0.000 |
H6 |
1.068 |
-1.452 |
0.000 |
H7 |
-1.917 |
0.583 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4074 | 1.3245 | 1.0921 | 2.1737 | 2.1576 | 1.9235 |
C2 | 1.4074 | | 2.3681 | 2.1482 | 1.0810 | 1.0815 | 3.2222 | N3 | 1.3245 | 2.3681 | | 2.1153 | 3.3489 | 2.6156 | 1.0230 | H4 | 1.0921 | 2.1482 | 2.1153 | | 2.4797 | 3.1066 | 2.2408 | H5 | 2.1737 | 1.0810 | 3.3489 | 2.4797 | | 1.8650 | 4.0940 | H6 | 2.1576 | 1.0815 | 2.6156 | 3.1066 | 1.8650 | | 3.6125 | H7 | 1.9235 | 3.2222 | 1.0230 | 2.2408 | 4.0940 | 3.6125 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.190 |
|
C1 |
C2 |
H6 |
119.632 |
C1 |
N3 |
H7 |
109.375 |
|
C2 |
C1 |
N3 |
120.162 |
C2 |
C1 |
H4 |
117.966 |
|
N3 |
C1 |
H4 |
121.872 |
H5 |
C2 |
H6 |
119.178 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/6-31+G**
| hartrees |
Energy at 0K | -132.951940 |
Energy at 298.15K | -132.956069 |
HF Energy | -132.478165 |
Nuclear repulsion energy | 64.595589 |
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 QCISD(T)=FULL/6-31+G**
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' |
3439 |
3439 |
|
|
|
|
2 |
A' |
3313 |
3313 |
|
|
|
|
3 |
A' |
3202 |
3202 |
|
|
|
|
4 |
A' |
3194 |
3194 |
|
|
|
|
5 |
A' |
1537 |
1537 |
|
|
|
|
6 |
A' |
1479 |
1479 |
|
|
|
|
7 |
A' |
1384 |
1384 |
|
|
|
|
8 |
A' |
1246 |
1246 |
|
|
|
|
9 |
A' |
1146 |
1146 |
|
|
|
|
10 |
A' |
998 |
998 |
|
|
|
|
11 |
A' |
495 |
495 |
|
|
|
|
12 |
A" |
1076 |
1076 |
|
|
|
|
13 |
A" |
757 |
757 |
|
|
|
|
14 |
A" |
674 |
674 |
|
|
|
|
15 |
A" |
482 |
482 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12210.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12210.8 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 QCISD(T)=FULL/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.456 |
0.000 |
C2 |
1.135 |
-0.380 |
0.000 |
N3 |
-1.264 |
0.058 |
0.000 |
H4 |
0.155 |
1.533 |
0.000 |
H5 |
2.135 |
0.033 |
0.000 |
H6 |
1.028 |
-1.458 |
0.000 |
H7 |
-1.283 |
-0.969 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4098 | 1.3251 | 1.0875 | 2.1763 | 2.1731 | 1.9176 |
C2 | 1.4098 | | 2.4383 | 2.1489 | 1.0812 | 1.0838 | 2.4885 | N3 | 1.3251 | 2.4383 | | 2.0467 | 3.3984 | 2.7476 | 1.0270 | H4 | 1.0875 | 2.1489 | 2.0467 | | 2.4837 | 3.1156 | 2.8856 | H5 | 2.1763 | 1.0812 | 3.3984 | 2.4837 | | 1.8566 | 3.5610 | H6 | 2.1731 | 1.0838 | 2.7476 | 3.1156 | 1.8566 | | 2.3618 | H7 | 1.9176 | 2.4885 | 1.0270 | 2.8856 | 3.5610 | 2.3618 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.212 |
|
C1 |
C2 |
H6 |
120.702 |
C1 |
N3 |
H7 |
108.569 |
|
C2 |
C1 |
N3 |
126.113 |
C2 |
C1 |
H4 |
118.172 |
|
N3 |
C1 |
H4 |
115.715 |
H5 |
C2 |
H6 |
118.086 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability