Jump to
S1C2
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.558288 |
Energy at 298.15K | |
HF Energy | -168.952066 |
Nuclear repulsion energy | 71.521759 |
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=FULL/6-31G(2df,p)
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' |
3826 |
3603 |
52.59 |
|
|
|
2 |
A' |
3684 |
3469 |
54.22 |
|
|
|
3 |
A' |
3026 |
2850 |
80.52 |
|
|
|
4 |
A' |
1875 |
1765 |
364.99 |
|
|
|
5 |
A' |
1647 |
1551 |
66.46 |
|
|
|
6 |
A' |
1464 |
1379 |
4.45 |
|
|
|
7 |
A' |
1301 |
1225 |
110.92 |
|
|
|
8 |
A' |
1077 |
1014 |
4.24 |
|
|
|
9 |
A' |
572 |
539 |
12.07 |
|
|
|
10 |
A" |
1094 |
1030 |
0.11 |
|
|
|
11 |
A" |
651 |
613 |
16.08 |
|
|
|
12 |
A" |
75i |
71i |
227.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10071.3 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 9483.2 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=FULL/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.416 |
0.000 |
O2 |
1.192 |
0.242 |
0.000 |
N3 |
-0.932 |
-0.567 |
0.000 |
H4 |
-0.461 |
1.418 |
0.000 |
H5 |
-0.635 |
-1.525 |
0.000 |
H6 |
-1.911 |
-0.361 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2045 | 1.3550 | 1.1025 | 2.0426 | 2.0631 |
O2 | 1.2045 | | 2.2731 | 2.0283 | 2.5418 | 3.1610 | N3 | 1.3550 | 2.2731 | | 2.0398 | 1.0032 | 1.0001 | H4 | 1.1025 | 2.0283 | 2.0398 | | 2.9479 | 2.2948 | H5 | 2.0426 | 2.5418 | 1.0032 | 2.9479 | | 1.7272 | H6 | 2.0631 | 3.1610 | 1.0001 | 2.2948 | 1.7272 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.282 |
|
C1 |
N3 |
H6 |
121.597 |
O2 |
C1 |
N3 |
125.167 |
|
O2 |
C1 |
H4 |
123.036 |
N3 |
C1 |
H4 |
111.797 |
|
H5 |
N3 |
H6 |
119.121 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.558286 |
Energy at 298.15K | -169.561963 |
HF Energy | -168.952022 |
Nuclear repulsion energy | 71.502195 |
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=FULL/6-31G(2df,p)
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 |
3817 |
3595 |
49.64 |
|
|
|
2 |
A |
3678 |
3463 |
50.46 |
|
|
|
3 |
A |
3028 |
2851 |
79.91 |
|
|
|
4 |
A |
1875 |
1765 |
356.49 |
|
|
|
5 |
A |
1649 |
1552 |
63.84 |
|
|
|
6 |
A |
1465 |
1379 |
4.15 |
|
|
|
7 |
A |
1301 |
1225 |
108.10 |
|
|
|
8 |
A |
1096 |
1032 |
1.14 |
|
|
|
9 |
A |
1077 |
1014 |
3.70 |
|
|
|
10 |
A |
645 |
607 |
22.78 |
|
|
|
11 |
A |
572 |
538 |
11.36 |
|
|
|
12 |
A |
198 |
187 |
236.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10200.2 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 9604.5 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 CCSD=FULL/6-31G(2df,p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.163 |
0.383 |
0.001 |
O2 |
1.191 |
-0.244 |
0.005 |
N3 |
-1.082 |
-0.156 |
-0.030 |
H4 |
0.133 |
1.485 |
0.001 |
H5 |
-1.176 |
-1.151 |
0.063 |
H6 |
-1.892 |
0.414 |
0.106 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2043 | 1.3570 | 1.1023 | 2.0374 | 2.0581 |
O2 | 1.2043 | | 2.2746 | 2.0275 | 2.5353 | 3.1544 | N3 | 1.3570 | 2.2746 | | 2.0421 | 1.0038 | 1.0008 | H4 | 1.1023 | 2.0275 | 2.0421 | | 2.9440 | 2.2928 | H5 | 2.0374 | 2.5353 | 1.0038 | 2.9440 | | 1.7227 | H6 | 2.0581 | 3.1544 | 1.0008 | 2.2928 | 1.7227 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
118.555 |
|
C1 |
N3 |
H6 |
120.848 |
O2 |
C1 |
N3 |
125.155 |
|
O2 |
C1 |
H4 |
122.976 |
N3 |
C1 |
H4 |
111.857 |
|
H5 |
N3 |
H6 |
118.488 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability