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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-132.519554
Energy at 298.15K-132.523772
HF Energy-132.519554
Nuclear repulsion energy64.680299
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 mPW1PW91/3-21G
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' 3330 3179 5.78      
2 A' 3310 3160 3.52      
3 A' 3199 3054 2.55      
4 A' 3081 2941 42.69      
5 A' 1542 1472 9.80      
6 A' 1494 1426 14.51      
7 A' 1333 1273 39.36      
8 A' 1238 1182 1.27      
9 A' 1119 1068 25.53      
10 A' 1013 967 14.35      
11 A' 494 471 12.26      
12 A" 1067 1019 0.51      
13 A" 842 804 27.62      
14 A" 690 659 131.17      
15 A" 558 533 15.10      

Unscaled Zero Point Vibrational Energy (zpe) 12154.9 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 11603.0 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.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/3-21G
ABC
2.07230 0.36580 0.31092

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.159 -0.347 0.000
N3 -1.192 -0.167 0.000
H4 0.131 1.508 0.000
H5 2.142 0.106 0.000
H6 1.069 -1.426 0.000
H7 -1.953 0.534 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39131.32981.09402.16512.13541.9567
C21.39132.35792.12171.08221.08273.2351
N31.32982.35792.13493.34492.58771.0357
H41.09402.12172.13492.45203.08112.3005
H52.16511.08223.34492.45201.87044.1177
H62.13541.08272.58773.08111.87043.6028
H71.95673.23511.03572.30054.11773.6028

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.665 C1 C2 H6 118.807
C1 N3 H7 111.007 C2 C1 N3 120.094
C2 C1 H4 116.719 N3 C1 H4 123.187
H5 C2 H6 119.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 C -0.387      
3 N -0.521      
4 H 0.208      
5 H 0.221      
6 H 0.243      
7 H 0.270      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.824 1.694 0.000 1.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.085 -2.916 0.000
y -2.916 -17.628 0.000
z 0.000 0.000 -20.091
Traceless
 xyz
x 2.774 -2.916 0.000
y -2.916 0.460 0.000
z 0.000 0.000 -3.234
Polar
3z2-r2-6.469
x2-y21.543
xy-2.916
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.941 -0.432 0.000
y -0.432 3.659 0.000
z 0.000 0.000 1.367


<r2> (average value of r2) Å2
<r2> 45.367
(<r2>)1/2 6.736

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-132.520065
Energy at 298.15K-132.524263
HF Energy-132.520065
Nuclear repulsion energy64.589963
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 mPW1PW91/3-21G
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' 3287 3137 12.91      
2 A' 3271 3123 18.43      
3 A' 3180 3036 2.87      
4 A' 3166 3022 14.72      
5 A' 1539 1469 7.35      
6 A' 1466 1400 5.75      
7 A' 1398 1334 38.35      
8 A' 1194 1140 3.04      
9 A' 1157 1105 56.09      
10 A' 1013 967 0.39      
11 A' 496 473 7.86      
12 A" 1095 1046 57.54      
13 A" 853 814 89.33      
14 A" 693 661 12.23      
15 A" 511 488 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 12159.4 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 11607.4 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.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/3-21G
ABC
1.98162 0.36361 0.30723

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.443 0.000
C2 1.142 -0.354 0.000
N3 -1.268 0.042 0.000
H4 0.145 1.521 0.000
H5 2.131 0.088 0.000
H6 1.072 -1.437 0.000
H7 -1.322 -0.998 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39211.33001.08802.16032.16331.9549
C21.39212.44232.12341.08291.08542.5466
N31.33002.44232.04543.39942.76771.0408
H41.08802.12342.04542.44963.09962.9144
H52.16031.08293.39942.44961.85633.6193
H62.16331.08542.76773.09961.85632.4333
H71.95492.54661.04082.91443.61932.4333

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.078 C1 C2 H6 121.163
C1 N3 H7 110.498 C2 C1 N3 127.576
C2 C1 H4 117.250 N3 C1 H4 115.175
H5 C2 H6 117.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.023      
2 C -0.418      
3 N -0.514      
4 H 0.242      
5 H 0.228      
6 H 0.222      
7 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.069 -1.205 0.000 2.395
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.579 2.244 0.000
y 2.244 -15.914 0.000
z 0.000 0.000 -20.115
Traceless
 xyz
x -2.565 2.244 0.000
y 2.244 4.433 0.000
z 0.000 0.000 -1.868
Polar
3z2-r2-3.735
x2-y2-4.665
xy2.244
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.513 0.021 0.000
y 0.021 3.910 0.000
z 0.000 0.000 1.347


<r2> (average value of r2) Å2
<r2> 45.643
(<r2>)1/2 6.756