Jump to
S1C2
Energy calculated at CCSD=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -169.497996 |
Energy at 298.15K | -169.501439 |
HF Energy | -168.962555 |
Nuclear repulsion energy | 70.808520 |
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/aug-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' |
3766 |
3766 |
45.71 |
|
|
|
2 |
A' |
3618 |
3618 |
45.49 |
|
|
|
3 |
A' |
3028 |
3028 |
74.90 |
|
|
|
4 |
A' |
1798 |
1798 |
451.84 |
|
|
|
5 |
A' |
1637 |
1637 |
48.27 |
|
|
|
6 |
A' |
1419 |
1419 |
4.98 |
|
|
|
7 |
A' |
1280 |
1280 |
123.78 |
|
|
|
8 |
A' |
1062 |
1062 |
5.60 |
|
|
|
9 |
A' |
565 |
565 |
12.00 |
|
|
|
10 |
A" |
1047 |
1047 |
3.23 |
|
|
|
11 |
A" |
627 |
627 |
13.48 |
|
|
|
12 |
A" |
70 |
70 |
215.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9958.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9958.2 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/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.423 |
0.000 |
O2 |
1.205 |
0.231 |
0.000 |
N3 |
-0.945 |
-0.565 |
0.000 |
H4 |
-0.445 |
1.441 |
0.000 |
H5 |
-0.651 |
-1.532 |
0.000 |
H6 |
-1.929 |
-0.344 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2204 | 1.3674 | 1.1106 | 2.0609 | 2.0763 |
O2 | 1.2204 | | 2.2929 | 2.0462 | 2.5601 | 3.1868 | N3 | 1.3674 | 2.2929 | | 2.0671 | 1.0110 | 1.0085 | H4 | 1.1106 | 2.0462 | 2.0671 | | 2.9800 | 2.3216 | H5 | 2.0609 | 2.5601 | 1.0110 | 2.9800 | | 1.7448 | H6 | 2.0763 | 3.1868 | 1.0085 | 2.3216 | 1.7448 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.358 |
|
C1 |
N3 |
H6 |
121.098 |
O2 |
C1 |
N3 |
124.664 |
|
O2 |
C1 |
H4 |
122.685 |
N3 |
C1 |
H4 |
112.651 |
|
H5 |
N3 |
H6 |
119.544 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -169.497997 |
Energy at 298.15K | -169.501435 |
HF Energy | -168.962548 |
Nuclear repulsion energy | 70.809910 |
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/aug-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 |
3767 |
3767 |
45.79 |
|
|
|
2 |
A |
3618 |
3618 |
45.47 |
|
|
|
3 |
A |
3028 |
3028 |
74.74 |
|
|
|
4 |
A |
1797 |
1797 |
452.15 |
|
|
|
5 |
A |
1637 |
1637 |
47.93 |
|
|
|
6 |
A |
1419 |
1419 |
4.99 |
|
|
|
7 |
A |
1280 |
1280 |
123.64 |
|
|
|
8 |
A |
1062 |
1062 |
5.47 |
|
|
|
9 |
A |
1047 |
1047 |
3.23 |
|
|
|
10 |
A |
627 |
627 |
13.61 |
|
|
|
11 |
A |
565 |
565 |
12.00 |
|
|
|
12 |
A |
67 |
67 |
215.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9957.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9957.2 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/aug-cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.162 |
0.391 |
0.000 |
O2 |
1.202 |
-0.248 |
0.000 |
N3 |
-1.089 |
-0.160 |
-0.000 |
H4 |
0.142 |
1.502 |
0.000 |
H5 |
-1.187 |
-1.166 |
0.000 |
H6 |
-1.914 |
0.421 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2207 | 1.3671 | 1.1106 | 2.0603 | 2.0763 |
O2 | 1.2207 | | 2.2927 | 2.0460 | 2.5590 | 3.1868 | N3 | 1.3671 | 2.2927 | | 2.0675 | 1.0110 | 1.0084 | H4 | 1.1106 | 2.0460 | 2.0675 | | 2.9800 | 2.3225 | H5 | 2.0603 | 2.5590 | 1.0110 | 2.9800 | | 1.7450 | H6 | 2.0763 | 3.1868 | 1.0084 | 2.3225 | 1.7450 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.318 |
|
C1 |
N3 |
H6 |
121.120 |
O2 |
C1 |
N3 |
124.643 |
|
O2 |
C1 |
H4 |
122.652 |
N3 |
C1 |
H4 |
112.704 |
|
H5 |
N3 |
H6 |
119.561 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability