Jump to
S1C2
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -148.007214 |
Energy at 298.15K | -148.009377 |
Nuclear repulsion energy | 59.478798 |
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 LSDA/6-311G*
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' |
3495 |
3438 |
48.10 |
|
|
|
2 |
A' |
2341 |
2303 |
105.89 |
|
|
|
3 |
A' |
1600 |
1574 |
65.15 |
|
|
|
4 |
A' |
1129 |
1111 |
7.07 |
|
|
|
5 |
A' |
535 |
527 |
17.54 |
|
|
|
6 |
A' |
404 |
398 |
291.47 |
|
|
|
7 |
A" |
3589 |
3531 |
69.89 |
|
|
|
8 |
A" |
1145 |
1126 |
2.85 |
|
|
|
9 |
A" |
414 |
407 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7326.0 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 7206.6 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 LSDA/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.215 |
0.000 |
N2 |
-0.017 |
1.378 |
0.000 |
N3 |
0.069 |
-1.107 |
0.000 |
H4 |
-0.184 |
-1.592 |
0.858 |
H5 |
-0.184 |
-1.592 |
-0.858 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1630 | 1.3234 | 2.0083 | 2.0083 |
N2 | 1.1630 | | 2.4860 | 3.0954 | 3.0954 | N3 | 1.3234 | 2.4860 | | 1.0176 | 1.0176 | H4 | 2.0083 | 3.0954 | 1.0176 | | 1.7160 | H5 | 2.0083 | 3.0954 | 1.0176 | 1.7160 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
117.569 |
|
C1 |
N3 |
H5 |
117.569 |
N2 |
C1 |
N3 |
177.823 |
|
H4 |
N3 |
H5 |
114.942 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.273 |
|
|
|
2 |
N |
-0.266 |
|
|
|
3 |
N |
-0.786 |
|
|
|
4 |
H |
0.390 |
|
|
|
5 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.864 |
-4.760 |
0.000 |
4.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.591 |
1.626 |
0.000 |
y |
1.626 |
-17.903 |
0.000 |
z |
0.000 |
0.000 |
-14.807 |
|
Traceless |
| x | y | z |
x |
-2.236 |
1.626 |
0.000 |
y |
1.626 |
-1.204 |
0.000 |
z |
0.000 |
0.000 |
3.440 |
|
Polar |
3z2-r2 | 6.880 |
x2-y2 | -0.688 |
xy | 1.626 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.849 |
-0.001 |
0.000 |
y |
-0.001 |
5.044 |
0.000 |
z |
0.000 |
0.000 |
2.245 |
<r2> (average value of r
2) Å
2
<r2> |
39.461 |
(<r2>)1/2 |
6.282 |
Jump to
S1C1
Energy calculated at LSDA/6-311G*
| hartrees |
Energy at 0K | -148.006856 |
Energy at 298.15K | |
HF Energy | -148.006856 |
Nuclear repulsion energy | 59.539401 |
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 LSDA/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3533 |
3475 |
63.46 |
|
|
|
2 |
A1 |
2342 |
2304 |
118.25 |
|
|
|
3 |
A1 |
1584 |
1558 |
69.33 |
|
|
|
4 |
A1 |
1146 |
1127 |
7.00 |
|
|
|
5 |
B1 |
538 |
529 |
0.72 |
|
|
|
6 |
B1 |
294i |
289i |
330.70 |
|
|
|
7 |
B2 |
3638 |
3579 |
89.66 |
|
|
|
8 |
B2 |
1109 |
1091 |
6.52 |
|
|
|
9 |
B2 |
410 |
403 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7002.1 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 6888.0 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 LSDA/6-311G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.215 |
N2 |
0.000 |
0.000 |
1.379 |
N3 |
0.000 |
0.000 |
-1.101 |
H4 |
0.000 |
0.872 |
-1.620 |
H5 |
0.000 |
-0.872 |
-1.620 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1640 | 1.3162 | 2.0316 | 2.0316 |
N2 | 1.1640 | | 2.4802 | 3.1233 | 3.1233 | N3 | 1.3162 | 2.4802 | | 1.0144 | 1.0144 | H4 | 2.0316 | 3.1233 | 1.0144 | | 1.7431 | H5 | 2.0316 | 3.1233 | 1.0144 | 1.7431 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.772 |
|
C1 |
N3 |
H5 |
120.772 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
118.456 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
N |
-0.270 |
|
|
|
3 |
N |
-0.809 |
|
|
|
4 |
H |
0.396 |
|
|
|
5 |
H |
0.396 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.979 |
4.979 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.736 |
0.000 |
0.000 |
y |
0.000 |
-14.646 |
0.000 |
z |
0.000 |
0.000 |
-17.433 |
|
Traceless |
| x | y | z |
x |
-2.697 |
0.000 |
0.000 |
y |
0.000 |
3.439 |
0.000 |
z |
0.000 |
0.000 |
-0.742 |
|
Polar |
3z2-r2 | -1.484 |
x2-y2 | -4.091 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.801 |
0.000 |
0.000 |
y |
0.000 |
2.198 |
0.000 |
z |
0.000 |
0.000 |
5.055 |
<r2> (average value of r
2) Å
2
<r2> |
39.426 |
(<r2>)1/2 |
6.279 |