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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-133.261466
Energy at 298.15K-133.265641
HF Energy-133.261466
Nuclear repulsion energy64.922985
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 mPW1PW91/6-31G*
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' 3483 3303 1.64      
2 A' 3318 3147 4.59      
3 A' 3210 3044 3.71      
4 A' 3095 2935 50.42      
5 A' 1543 1463 9.05      
6 A' 1485 1408 2.51      
7 A' 1383 1312 35.54      
8 A' 1276 1210 8.26      
9 A' 1133 1075 22.26      
10 A' 1007 954 9.51      
11 A' 489 464 11.82      
12 A" 1057 1002 0.26      
13 A" 809 768 10.72      
14 A" 686 650 117.54      
15 A" 534 506 5.56      

Unscaled Zero Point Vibrational Energy (zpe) 12253.3 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 11619.8 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 mPW1PW91/6-31G*
ABC
2.09104 0.36760 0.31264

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.151 -0.376 0.000
N3 -1.190 -0.136 0.000
H4 0.141 1.505 0.000
H5 2.142 0.061 0.000
H6 1.052 -1.455 0.000
H7 -1.906 0.593 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39791.31301.09622.17132.14821.9146
C21.39792.35332.13461.08331.08393.2072
N31.31302.35332.11343.33812.60151.0224
H41.09622.13462.11342.46703.09712.2414
H52.17131.08333.33812.46701.86774.0832
H62.14821.08392.60153.09711.86773.5985
H71.91463.20721.02242.24144.08323.5985

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.600 C1 C2 H6 119.365
C1 N3 H7 109.503 C2 C1 N3 120.445
C2 C1 H4 117.192 N3 C1 H4 122.363
H5 C2 H6 119.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 C -0.337      
3 N -0.534      
4 H 0.155      
5 H 0.182      
6 H 0.199      
7 H 0.309      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.047 1.624 0.000 1.932
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.453 -2.859 0.000
y -2.859 -17.353 0.000
z 0.000 0.000 -19.825
Traceless
 xyz
x 2.136 -2.859 0.000
y -2.859 0.786 0.000
z 0.000 0.000 -2.922
Polar
3z2-r2-5.844
x2-y20.900
xy-2.859
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.271 -0.409 0.000
y -0.409 3.983 0.000
z 0.000 0.000 1.748


<r2> (average value of r2) Å2
<r2> 45.142
(<r2>)1/2 6.719

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-133.261103
Energy at 298.15K-133.265260
HF Energy-133.261103
Nuclear repulsion energy64.910887
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 mPW1PW91/6-31G*
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' 3431 3254 10.72      
2 A' 3298 3127 8.64      
3 A' 3192 3027 4.27      
4 A' 3163 2999 24.34      
5 A' 1527 1448 4.80      
6 A' 1479 1403 3.57      
7 A' 1405 1332 14.64      
8 A' 1264 1199 32.74      
9 A' 1160 1100 32.43      
10 A' 998 947 0.86      
11 A' 495 469 8.34      
12 A" 1089 1033 50.08      
13 A" 818 776 74.11      
14 A" 687 652 6.45      
15 A" 492 467 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 12249.5 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 11616.2 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 mPW1PW91/6-31G*
ABC
1.97593 0.36869 0.31071

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.128 -0.381 0.000
N3 -1.256 0.068 0.000
H4 0.165 1.526 0.000
H5 2.131 0.029 0.000
H6 1.025 -1.463 0.000
H7 -1.296 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39951.31241.09172.17202.16721.9109
C21.39952.42652.13661.08391.08622.4914
N31.31242.42652.03663.38812.74701.0261
H41.09172.13662.03662.47123.10982.8815
H52.17201.08393.38812.47121.85723.5663
H62.16721.08622.74703.10981.85722.3748
H71.91092.49141.02612.88153.56632.3748

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.479 C1 C2 H6 120.823
C1 N3 H7 108.983 C2 C1 N3 126.927
C2 C1 H4 117.571 N3 C1 H4 115.502
H5 C2 H6 117.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.040      
2 C -0.366      
3 N -0.525      
4 H 0.178      
5 H 0.189      
6 H 0.183      
7 H 0.301      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.156 -1.121 0.000 2.430
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.464 2.145 0.000
y 2.145 -15.952 0.000
z 0.000 0.000 -19.838
Traceless
 xyz
x -2.569 2.145 0.000
y 2.145 4.199 0.000
z 0.000 0.000 -1.630
Polar
3z2-r2-3.260
x2-y2-4.512
xy2.145
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.953 -0.078 0.000
y -0.078 4.169 0.000
z 0.000 0.000 1.752


<r2> (average value of r2) Å2
<r2> 45.186
(<r2>)1/2 6.722