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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-130.840734
Energy at 298.15K-130.844660
HF Energy-130.840734
Nuclear repulsion energy63.492606
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/STO-3G
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' 3545 3175 3.13      
2 A' 3394 3039 16.62      
3 A' 3374 3021 17.97      
4 A' 3316 2969 4.26      
5 A' 1598 1431 6.76      
6 A' 1500 1343 17.07      
7 A' 1382 1238 7.80      
8 A' 1237 1108 5.80      
9 A' 1196 1071 2.26      
10 A' 999 894 2.04      
11 A' 459 411 7.88      
12 A" 1025 918 1.45      
13 A" 834 747 13.06      
14 A" 619 555 52.55      
15 A" 561 503 34.44      

Unscaled Zero Point Vibrational Energy (zpe) 12519.4 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 11211.1 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.
Rotational Constants (cm-1) from geometry optimized at LSDA/STO-3G
ABC
1.95696 0.35613 0.30130

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.429 0.000
C2 1.177 -0.315 0.000
N3 -1.216 -0.223 0.000
H4 0.093 1.535 0.000
H5 2.163 0.169 0.000
H6 1.134 -1.413 0.000
H7 -1.939 0.586 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39281.38011.10962.17842.16251.9456
C21.39282.39562.14431.09781.09843.2444
N31.38012.39562.19173.40182.63391.0850
H41.10962.14432.19172.48003.12572.2426
H52.17841.09783.40182.48001.88694.1232
H62.16251.09842.63393.12571.88693.6656
H71.94563.24441.08502.24264.12323.6656

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.555 C1 C2 H6 119.998
C1 N3 H7 103.592 C2 C1 N3 119.520
C2 C1 H4 117.492 N3 C1 H4 122.988
H5 C2 H6 118.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.049      
2 C -0.163      
3 N -0.252      
4 H 0.091      
5 H 0.104      
6 H 0.113      
7 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.808 1.536 0.000 1.735
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.681 -2.503 0.000
y -2.503 -16.264 0.000
z 0.000 0.000 -17.918
Traceless
 xyz
x 1.410 -2.503 0.000
y -2.503 0.535 0.000
z 0.000 0.000 -1.945
Polar
3z2-r2-3.891
x2-y20.583
xy-2.503
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.260 -0.447 0.000
y -0.447 2.175 0.000
z 0.000 0.000 0.717


<r2> (average value of r2) Å2
<r2> 45.558
(<r2>)1/2 6.750

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-130.842564
Energy at 298.15K-130.846453
HF Energy-130.842564
Nuclear repulsion energy63.548499
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/STO-3G
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' 3525 3157 1.93      
2 A' 3392 3038 0.37      
3 A' 3358 3008 37.68      
4 A' 3355 3004 11.09      
5 A' 1579 1414 1.50      
6 A' 1500 1343 8.16      
7 A' 1418 1270 24.72      
8 A' 1266 1134 11.09      
9 A' 1170 1048 10.08      
10 A' 1014 908 3.01      
11 A' 471 422 4.68      
12 A" 1075 963 27.35      
13 A" 829 742 34.80      
14 A" 677 606 14.26      
15 A" 443 397 5.70      

Unscaled Zero Point Vibrational Energy (zpe) 12536.5 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 11226.5 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.
Rotational Constants (cm-1) from geometry optimized at LSDA/STO-3G
ABC
1.89037 0.35595 0.29955

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.457 0.000
C2 1.155 -0.320 0.000
N3 -1.301 -0.001 0.000
H4 0.108 1.557 0.000
H5 2.157 0.129 0.000
H6 1.090 -1.418 0.000
H7 -1.176 -1.081 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39181.37921.10592.18162.16901.9361
C21.39182.47672.14951.09831.10002.4519
N31.37922.47672.10083.46052.78021.0881
H41.10592.14952.10082.49723.13342.9345
H52.18161.09833.46052.49721.87963.5459
H62.16901.10002.78023.13341.87962.2911
H71.93612.45191.08812.93453.54592.2911

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.902 C1 C2 H6 120.570
C1 N3 H7 102.750 C2 C1 N3 126.706
C2 C1 H4 118.315 N3 C1 H4 114.979
H5 C2 H6 117.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.048      
2 C -0.175      
3 N -0.244      
4 H 0.106      
5 H 0.108      
6 H 0.100      
7 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.878 -0.933 0.000 2.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.370 1.428 0.000
y 1.428 -14.928 0.000
z 0.000 0.000 -17.928
Traceless
 xyz
x -2.942 1.428 0.000
y 1.428 3.720 0.000
z 0.000 0.000 -0.779
Polar
3z2-r2-1.557
x2-y2-4.441
xy1.428
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.751 0.026 0.000
y 0.026 2.495 0.000
z 0.000 0.000 0.678


<r2> (average value of r2) Å2
<r2> 45.452
(<r2>)1/2 6.742