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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
 hartrees
Energy at 0K-133.276465
Energy at 298.15K-133.280653
HF Energy-133.276465
Nuclear repulsion energy64.030038
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 B3LYP/LANL2DZ
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' 3393 3261 10.96      
2 A' 3298 3170 11.43      
3 A' 3172 3049 6.13      
4 A' 3078 2959 54.79      
5 A' 1522 1463 5.62      
6 A' 1465 1408 10.72      
7 A' 1313 1262 35.71      
8 A' 1242 1194 3.30      
9 A' 1112 1069 33.66      
10 A' 1001 962 9.10      
11 A' 481 462 14.32      
12 A" 1060 1019 2.60      
13 A" 876 842 46.19      
14 A" 683 657 144.34      
15 A" 549 527 17.76      

Unscaled Zero Point Vibrational Energy (zpe) 12121.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 11651.4 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 B3LYP/LANL2DZ
ABC
2.04620 0.35655 0.30364

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.427 0.000
C2 1.175 -0.348 0.000
N3 -1.207 -0.170 0.000
H4 0.119 1.519 0.000
H5 2.158 0.116 0.000
H6 1.104 -1.432 0.000
H7 -1.982 0.515 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40721.34661.09892.18012.16181.9841
C21.40722.38862.14441.08691.08693.2729
N31.34662.38862.14793.37712.63281.0349
H41.09892.14442.14792.47453.11102.3289
H52.18011.08693.37712.47451.87324.1592
H62.16181.08692.63283.11101.87323.6490
H71.98413.27291.03492.32894.15923.6490

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.354 C1 C2 H6 119.625
C1 N3 H7 112.183 C2 C1 N3 120.296
C2 C1 H4 117.145 N3 C1 H4 122.559
H5 C2 H6 119.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.150      
2 C -0.417      
3 N -0.302      
4 H 0.197      
5 H 0.213      
6 H 0.230      
7 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.093 1.944 0.000 2.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.310 -3.163 0.000
y -3.163 -17.774 0.000
z 0.000 0.000 -20.470
Traceless
 xyz
x 2.812 -3.163 0.000
y -3.163 0.616 0.000
z 0.000 0.000 -3.428
Polar
3z2-r2-6.856
x2-y21.464
xy-3.163
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.550 -0.472 0.000
y -0.472 3.844 0.000
z 0.000 0.000 1.850


<r2> (average value of r2) Å2
<r2> 46.315
(<r2>)1/2 6.806

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-133.276596
Energy at 298.15K-133.280763
HF Energy-133.276596
Nuclear repulsion energy63.970259
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 B3LYP/LANL2DZ
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' 3349 3219 22.62      
2 A' 3278 3151 16.73      
3 A' 3173 3050 16.02      
4 A' 3155 3032 7.94      
5 A' 1507 1449 9.36      
6 A' 1442 1386 5.81      
7 A' 1358 1305 16.65      
8 A' 1208 1161 8.62      
9 A' 1144 1100 55.02      
10 A' 993 954 2.32      
11 A' 488 469 8.25      
12 A" 1068 1026 71.77      
13 A" 876 842 101.05      
14 A" 688 661 18.25      
15 A" 506 486 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 12115.2 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 11645.1 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 B3LYP/LANL2DZ
ABC
1.93276 0.35649 0.30097

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 1.156 -0.355 0.000
N3 -1.279 0.033 0.000
H4 0.127 1.537 0.000
H5 2.150 0.087 0.000
H6 1.084 -1.442 0.000
H7 -1.343 -1.003 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41041.34651.09092.18072.18261.9808
C21.41042.46642.15331.08691.08962.5819
N31.34652.46642.05843.42952.78531.0383
H41.09092.15332.05842.48903.12822.9342
H52.18071.08693.42952.48901.86353.6586
H62.18261.08962.78533.12821.86352.4655
H71.98082.58191.03832.93423.65862.4655

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.121 C1 C2 H6 121.094
C1 N3 H7 111.672 C2 C1 N3 126.901
C2 C1 H4 118.265 N3 C1 H4 114.834
H5 C2 H6 117.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.147      
2 C -0.455      
3 N -0.272      
4 H 0.224      
5 H 0.220      
6 H 0.218      
7 H 0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.426 -1.223 0.000 2.717
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.291 2.538 0.000
y 2.538 -15.910 0.000
z 0.000 0.000 -20.513
Traceless
 xyz
x -3.080 2.538 0.000
y 2.538 4.992 0.000
z 0.000 0.000 -1.912
Polar
3z2-r2-3.824
x2-y2-5.381
xy2.538
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.189 -0.186 0.000
y -0.186 4.090 0.000
z 0.000 0.000 1.886


<r2> (average value of r2) Å2
<r2> 46.557
(<r2>)1/2 6.823