Jump to
S1C2
Energy calculated at mPW1PW91/6-31+G**
| hartrees |
Energy at 0K | -148.753372 |
Energy at 298.15K | -148.755607 |
Nuclear repulsion energy | 59.312258 |
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 mPW1PW91/6-31+G**
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' |
3616 |
3441 |
54.10 |
|
|
|
2 |
A' |
2388 |
2273 |
131.41 |
|
|
|
3 |
A' |
1641 |
1562 |
54.38 |
|
|
|
4 |
A' |
1123 |
1068 |
10.16 |
|
|
|
5 |
A' |
543 |
517 |
112.02 |
|
|
|
6 |
A' |
476 |
453 |
167.44 |
|
|
|
7 |
A" |
3726 |
3546 |
82.49 |
|
|
|
8 |
A" |
1189 |
1132 |
0.61 |
|
|
|
9 |
A" |
412 |
392 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7556.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 7192.6 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 mPW1PW91/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.218 |
0.000 |
N2 |
-0.015 |
1.382 |
0.000 |
N3 |
0.078 |
-1.118 |
0.000 |
H4 |
-0.222 |
-1.577 |
0.847 |
H5 |
-0.222 |
-1.577 |
-0.847 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1636 | 1.3382 | 1.9970 | 1.9970 |
N2 | 1.1636 | | 2.5012 | 3.0842 | 3.0842 | N3 | 1.3382 | 2.5012 | | 1.0090 | 1.0090 | H4 | 1.9970 | 3.0842 | 1.0090 | | 1.6945 | H5 | 1.9970 | 3.0842 | 1.0090 | 1.6945 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
115.889 |
|
C1 |
N3 |
H5 |
115.889 |
N2 |
C1 |
N3 |
177.379 |
|
H4 |
N3 |
H5 |
114.206 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.419 |
|
|
|
2 |
N |
-0.423 |
|
|
|
3 |
N |
-0.677 |
|
|
|
4 |
H |
0.340 |
|
|
|
5 |
H |
0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.980 |
-4.617 |
0.000 |
4.720 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.793 |
1.904 |
0.000 |
y |
1.904 |
-18.647 |
0.000 |
z |
0.000 |
0.000 |
-15.070 |
|
Traceless |
| x | y | z |
x |
-1.935 |
1.904 |
0.000 |
y |
1.904 |
-1.716 |
0.000 |
z |
0.000 |
0.000 |
3.650 |
|
Polar |
3z2-r2 | 7.301 |
x2-y2 | -0.146 |
xy | 1.904 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.373 |
-0.043 |
0.000 |
y |
-0.043 |
5.488 |
0.000 |
z |
0.000 |
0.000 |
2.472 |
<r2> (average value of r
2) Å
2
<r2> |
39.876 |
(<r2>)1/2 |
6.315 |
Jump to
S1C1
Energy calculated at mPW1PW91/6-31+G**
| hartrees |
Energy at 0K | -148.752604 |
Energy at 298.15K | |
HF Energy | -148.752604 |
Nuclear repulsion energy | 59.418908 |
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 mPW1PW91/6-31+G**
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 |
3669 |
3493 |
79.06 |
|
|
|
2 |
A1 |
2387 |
2272 |
159.03 |
|
|
|
3 |
A1 |
1625 |
1547 |
59.37 |
|
|
|
4 |
A1 |
1150 |
1094 |
13.06 |
|
|
|
5 |
B1 |
529 |
503 |
0.17 |
|
|
|
6 |
B1 |
363i |
346i |
308.81 |
|
|
|
7 |
B2 |
3797 |
3614 |
114.42 |
|
|
|
8 |
B2 |
1141 |
1086 |
4.57 |
|
|
|
9 |
B2 |
409 |
390 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7172.0 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 6826.3 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 mPW1PW91/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.218 |
N2 |
0.000 |
0.000 |
1.383 |
N3 |
0.000 |
0.000 |
-1.108 |
H4 |
0.000 |
0.866 |
-1.617 |
H5 |
0.000 |
-0.866 |
-1.617 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
N3 |
H4 |
H5 |
C1 | | 1.1648 | 1.3269 | 2.0295 | 2.0295 |
N2 | 1.1648 | | 2.4917 | 3.1227 | 3.1227 | N3 | 1.3269 | 2.4917 | | 1.0045 | 1.0045 | H4 | 2.0295 | 3.1227 | 1.0045 | | 1.7326 | H5 | 2.0295 | 3.1227 | 1.0045 | 1.7326 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H4 |
120.409 |
|
C1 |
N3 |
H5 |
120.409 |
N2 |
C1 |
N3 |
180.000 |
|
H4 |
N3 |
H5 |
119.182 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.443 |
|
|
|
2 |
N |
-0.427 |
|
|
|
3 |
N |
-0.713 |
|
|
|
4 |
H |
0.349 |
|
|
|
5 |
H |
0.349 |
|
|
|
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 |
-4.913 |
4.913 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.037 |
0.000 |
0.000 |
y |
0.000 |
-14.868 |
0.000 |
z |
0.000 |
0.000 |
-18.030 |
|
Traceless |
| x | y | z |
x |
-2.588 |
0.000 |
0.000 |
y |
0.000 |
3.666 |
0.000 |
z |
0.000 |
0.000 |
-1.078 |
|
Polar |
3z2-r2 | -2.155 |
x2-y2 | -4.169 |
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 |
2.342 |
0.000 |
0.000 |
y |
0.000 |
2.383 |
0.000 |
z |
0.000 |
0.000 |
5.536 |
<r2> (average value of r
2) Å
2
<r2> |
39.823 |
(<r2>)1/2 |
6.311 |