Jump to
S1C2
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -169.770466 |
Energy at 298.15K | -169.774082 |
HF Energy | -169.770466 |
Nuclear repulsion energy | 70.838381 |
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 PBEPBE/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' |
3633 |
3607 |
28.39 |
|
|
|
2 |
A' |
3492 |
3468 |
18.65 |
|
|
|
3 |
A' |
2836 |
2816 |
117.34 |
|
|
|
4 |
A' |
1759 |
1747 |
335.79 |
|
|
|
5 |
A' |
1557 |
1546 |
56.69 |
|
|
|
6 |
A' |
1369 |
1359 |
4.49 |
|
|
|
7 |
A' |
1235 |
1226 |
81.15 |
|
|
|
8 |
A' |
1017 |
1010 |
2.38 |
|
|
|
9 |
A' |
545 |
541 |
9.58 |
|
|
|
10 |
A" |
996 |
989 |
3.10 |
|
|
|
11 |
A" |
640 |
636 |
11.43 |
|
|
|
12 |
A" |
191 |
189 |
183.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9633.5 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9567.1 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 PBEPBE/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.420 |
0.000 |
O2 |
1.205 |
0.235 |
0.000 |
N3 |
-0.943 |
-0.565 |
0.000 |
H4 |
-0.463 |
1.436 |
0.000 |
H5 |
-0.649 |
-1.536 |
0.000 |
H6 |
-1.931 |
-0.347 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2192 | 1.3632 | 1.1165 | 2.0604 | 2.0776 |
O2 | 1.2192 | | 2.2922 | 2.0552 | 2.5641 | 3.1898 | N3 | 1.3632 | 2.2922 | | 2.0573 | 1.0145 | 1.0121 | H4 | 1.1165 | 2.0552 | 2.0573 | | 2.9773 | 2.3090 | H5 | 2.0604 | 2.5641 | 1.0145 | 2.9773 | | 1.7488 | H6 | 2.0776 | 3.1898 | 1.0121 | 2.3090 | 1.7488 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.400 |
|
C1 |
N3 |
H6 |
121.305 |
O2 |
C1 |
N3 |
125.058 |
|
O2 |
C1 |
H4 |
123.205 |
N3 |
C1 |
H4 |
111.737 |
|
H5 |
N3 |
H6 |
119.295 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.137 |
|
|
|
2 |
O |
-0.289 |
|
|
|
3 |
N |
-0.160 |
|
|
|
4 |
H |
0.011 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.719 |
-0.805 |
0.000 |
3.806 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.081 |
0.065 |
0.000 |
y |
0.065 |
-15.019 |
0.000 |
z |
0.000 |
0.000 |
-18.801 |
|
Traceless |
| x | y | z |
x |
-1.171 |
0.065 |
0.000 |
y |
0.065 |
3.422 |
0.000 |
z |
0.000 |
0.000 |
-2.251 |
|
Polar |
3z2-r2 | -4.501 |
x2-y2 | -3.062 |
xy | 0.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.870 |
0.313 |
0.000 |
y |
0.313 |
4.016 |
0.000 |
z |
0.000 |
0.000 |
2.259 |
<r2> (average value of r
2) Å
2
<r2> |
41.286 |
(<r2>)1/2 |
6.425 |
Jump to
S1C1
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -169.770465 |
Energy at 298.15K | -169.774069 |
HF Energy | -169.770465 |
Nuclear repulsion energy | 70.839252 |
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 PBEPBE/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 |
3633 |
3608 |
28.47 |
|
|
|
2 |
A |
3492 |
3468 |
18.66 |
|
|
|
3 |
A |
2838 |
2818 |
117.07 |
|
|
|
4 |
A |
1757 |
1745 |
335.81 |
|
|
|
5 |
A |
1557 |
1546 |
56.49 |
|
|
|
6 |
A |
1368 |
1359 |
4.49 |
|
|
|
7 |
A |
1236 |
1227 |
80.91 |
|
|
|
8 |
A |
1016 |
1009 |
2.28 |
|
|
|
9 |
A |
996 |
989 |
3.12 |
|
|
|
10 |
A |
640 |
636 |
11.91 |
|
|
|
11 |
A |
545 |
541 |
9.60 |
|
|
|
12 |
A |
183 |
181 |
182.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9630.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9563.7 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 PBEPBE/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.161 |
0.388 |
-0.000 |
O2 |
1.203 |
-0.245 |
0.000 |
N3 |
-1.087 |
-0.160 |
-0.000 |
H4 |
0.124 |
1.503 |
-0.000 |
H5 |
-1.188 |
-1.169 |
0.000 |
H6 |
-1.916 |
0.421 |
0.001 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2195 | 1.3629 | 1.1162 | 2.0598 | 2.0774 |
O2 | 1.2195 | | 2.2921 | 2.0548 | 2.5633 | 3.1898 | N3 | 1.3629 | 2.2921 | | 2.0575 | 1.0144 | 1.0120 | H4 | 1.1162 | 2.0548 | 2.0575 | | 2.9771 | 2.3098 | H5 | 2.0598 | 2.5633 | 1.0144 | 2.9771 | | 1.7489 | H6 | 2.0774 | 3.1898 | 1.0120 | 2.3098 | 1.7489 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.368 |
|
C1 |
N3 |
H6 |
121.317 |
O2 |
C1 |
N3 |
125.051 |
|
O2 |
C1 |
H4 |
123.156 |
N3 |
C1 |
H4 |
111.793 |
|
H5 |
N3 |
H6 |
119.315 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.136 |
|
|
|
2 |
O |
-0.289 |
|
|
|
3 |
N |
-0.160 |
|
|
|
4 |
H |
0.012 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.746 |
0.685 |
0.002 |
3.808 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.584 |
1.131 |
-0.005 |
y |
1.131 |
-15.515 |
-0.000 |
z |
-0.005 |
-0.000 |
-18.801 |
|
Traceless |
| x | y | z |
x |
-0.426 |
1.131 |
-0.005 |
y |
1.131 |
2.677 |
-0.000 |
z |
-0.005 |
-0.000 |
-2.251 |
|
Polar |
3z2-r2 | -4.502 |
x2-y2 | -2.069 |
xy | 1.131 |
xz | -0.005 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.966 |
-0.083 |
-0.000 |
y |
-0.083 |
3.919 |
0.000 |
z |
-0.000 |
0.000 |
2.258 |
<r2> (average value of r
2) Å
2
<r2> |
41.282 |
(<r2>)1/2 |
6.425 |