Jump to
S1C2
Energy calculated at BLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.860165 |
Energy at 298.15K | -169.863600 |
HF Energy | -169.860165 |
Nuclear repulsion energy | 70.588199 |
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 BLYP/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' |
3619 |
3599 |
22.79 |
|
|
|
2 |
A' |
3480 |
3461 |
16.47 |
|
|
|
3 |
A' |
2824 |
2808 |
115.36 |
|
|
|
4 |
A' |
1762 |
1753 |
292.87 |
|
|
|
5 |
A' |
1567 |
1559 |
49.80 |
|
|
|
6 |
A' |
1389 |
1381 |
4.00 |
|
|
|
7 |
A' |
1225 |
1218 |
83.39 |
|
|
|
8 |
A' |
1012 |
1007 |
3.19 |
|
|
|
9 |
A' |
543 |
540 |
9.23 |
|
|
|
10 |
A" |
1007 |
1001 |
0.84 |
|
|
|
11 |
A" |
637 |
634 |
10.83 |
|
|
|
12 |
A" |
86 |
86 |
184.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9575.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9522.4 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 BLYP/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.422 |
0.000 |
O2 |
1.208 |
0.245 |
0.000 |
N3 |
-0.944 |
-0.574 |
0.000 |
H4 |
-0.479 |
1.433 |
0.000 |
H5 |
-0.645 |
-1.544 |
0.000 |
H6 |
-1.936 |
-0.367 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2212 | 1.3721 | 1.1181 | 2.0698 | 2.0906 |
O2 | 1.2212 | | 2.3023 | 2.0635 | 2.5759 | 3.2031 | N3 | 1.3721 | 2.3023 | | 2.0594 | 1.0156 | 1.0136 | H4 | 1.1181 | 2.0635 | 2.0594 | | 2.9816 | 2.3152 | H5 | 2.0698 | 2.5759 | 1.0156 | 2.9816 | | 1.7473 | H6 | 2.0906 | 3.2031 | 1.0136 | 2.3152 | 1.7473 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.440 |
|
C1 |
N3 |
H6 |
121.681 |
O2 |
C1 |
N3 |
125.091 |
|
O2 |
C1 |
H4 |
123.738 |
N3 |
C1 |
H4 |
111.171 |
|
H5 |
N3 |
H6 |
118.880 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.136 |
|
|
|
2 |
O |
-0.267 |
|
|
|
3 |
N |
-0.406 |
|
|
|
4 |
H |
0.053 |
|
|
|
5 |
H |
0.243 |
|
|
|
6 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.519 |
-0.849 |
0.000 |
3.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.645 |
0.056 |
0.000 |
y |
0.056 |
-14.853 |
0.000 |
z |
0.000 |
0.000 |
-18.298 |
|
Traceless |
| x | y | z |
x |
-1.069 |
0.056 |
0.000 |
y |
0.056 |
3.119 |
0.000 |
z |
0.000 |
0.000 |
-2.050 |
|
Polar |
3z2-r2 | -4.099 |
x2-y2 | -2.792 |
xy | 0.056 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.460 |
0.334 |
0.000 |
y |
0.334 |
3.714 |
0.000 |
z |
0.000 |
0.000 |
1.863 |
<r2> (average value of r
2) Å
2
<r2> |
41.306 |
(<r2>)1/2 |
6.427 |
Jump to
S1C1
Energy calculated at BLYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -169.860166 |
Energy at 298.15K | -169.863579 |
HF Energy | -169.860166 |
Nuclear repulsion energy | 70.587610 |
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 BLYP/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 |
3619 |
3599 |
22.81 |
|
|
|
2 |
A |
3480 |
3461 |
16.48 |
|
|
|
3 |
A |
2826 |
2811 |
115.09 |
|
|
|
4 |
A |
1761 |
1752 |
292.78 |
|
|
|
5 |
A |
1567 |
1558 |
49.70 |
|
|
|
6 |
A |
1388 |
1381 |
3.99 |
|
|
|
7 |
A |
1225 |
1218 |
83.30 |
|
|
|
8 |
A |
1012 |
1007 |
3.14 |
|
|
|
9 |
A |
1007 |
1001 |
0.85 |
|
|
|
10 |
A |
637 |
634 |
11.06 |
|
|
|
11 |
A |
543 |
540 |
9.25 |
|
|
|
12 |
A |
75 |
74 |
184.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9570.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9517.6 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 BLYP/6-31G(2df,p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.165 |
0.389 |
-0.000 |
O2 |
1.208 |
-0.246 |
0.000 |
N3 |
-1.093 |
-0.160 |
0.000 |
H4 |
0.119 |
1.506 |
0.000 |
H5 |
-1.196 |
-1.170 |
-0.000 |
H6 |
-1.926 |
0.418 |
-0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
H4 |
H5 |
H6 |
C1 | | 1.2214 | 1.3720 | 1.1179 | 2.0694 | 2.0905 |
O2 | 1.2214 | | 2.3022 | 2.0633 | 2.5752 | 3.2031 | N3 | 1.3720 | 2.3022 | | 2.0596 | 1.0156 | 1.0135 | H4 | 1.1179 | 2.0633 | 2.0596 | | 2.9815 | 2.3158 | H5 | 2.0694 | 2.5752 | 1.0156 | 2.9815 | | 1.7474 | H6 | 2.0905 | 3.2031 | 1.0135 | 2.3158 | 1.7474 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
119.416 |
|
C1 |
N3 |
H6 |
121.683 |
O2 |
C1 |
N3 |
125.074 |
|
O2 |
C1 |
H4 |
123.713 |
N3 |
C1 |
H4 |
111.213 |
|
H5 |
N3 |
H6 |
118.901 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.136 |
|
|
|
2 |
O |
-0.267 |
|
|
|
3 |
N |
-0.406 |
|
|
|
4 |
H |
0.053 |
|
|
|
5 |
H |
0.243 |
|
|
|
6 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.572 |
0.593 |
-0.000 |
3.621 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.180 |
1.043 |
0.000 |
y |
1.043 |
-15.317 |
0.000 |
z |
0.000 |
0.000 |
-18.298 |
|
Traceless |
| x | y | z |
x |
-0.372 |
1.043 |
0.000 |
y |
1.043 |
2.422 |
0.000 |
z |
0.000 |
0.000 |
-2.050 |
|
Polar |
3z2-r2 | -4.100 |
x2-y2 | -1.863 |
xy | 1.043 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.586 |
-0.036 |
0.000 |
y |
-0.036 |
3.587 |
0.000 |
z |
0.000 |
0.000 |
1.863 |
<r2> (average value of r
2) Å
2
<r2> |
41.304 |
(<r2>)1/2 |
6.427 |