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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-132.546483
Energy at 298.15K-132.550573
HF Energy-132.546483
Nuclear repulsion energy64.736409
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/cc-pVDZ
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' 3347 3310 0.19      
2 A' 3212 3176 0.59      
3 A' 3085 3051 0.57      
4 A' 2950 2917 53.16      
5 A' 1502 1485 1.59      
6 A' 1413 1397 13.38      
7 A' 1305 1291 41.21      
8 A' 1223 1209 4.93      
9 A' 1107 1095 31.84      
10 A' 943 933 13.44      
11 A' 465 460 10.02      
12 A" 1008 997 0.00      
13 A" 798 789 11.10      
14 A" 624 617 87.76      
15 A" 512 506 11.88      

Unscaled Zero Point Vibrational Energy (zpe) 11746.5 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 11617.2 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 LSDA/cc-pVDZ
ABC
2.05034 0.36914 0.31282

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.148 -0.373 0.000
N3 -1.187 -0.143 0.000
H4 0.152 1.525 0.000
H5 2.156 0.068 0.000
H6 1.027 -1.468 0.000
H7 -1.914 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39451.31301.11642.18422.14821.9224
C21.39452.34652.14291.10011.10223.2125
N31.31302.34652.13853.34962.58041.0381
H41.11642.14292.13852.47703.11812.2644
H52.18421.10013.34962.47701.90694.1043
H62.14821.10222.58043.11811.90693.5944
H71.92243.21251.03812.26444.10433.5944

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.775 C1 C2 H6 118.260
C1 N3 H7 109.148 C2 C1 N3 120.114
C2 C1 H4 116.742 N3 C1 H4 123.143
H5 C2 H6 119.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 C -0.043      
3 N -0.149      
4 H 0.025      
5 H 0.074      
6 H 0.073      
7 H 0.117      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.849 1.463 0.000 1.692
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.629 -2.548 0.000
y -2.548 -17.757 0.000
z 0.000 0.000 -19.971
Traceless
 xyz
x 2.234 -2.548 0.000
y -2.548 0.543 0.000
z 0.000 0.000 -2.778
Polar
3z2-r2-5.555
x2-y21.127
xy-2.548
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.681 -0.502 0.000
y -0.502 4.494 0.000
z 0.000 0.000 2.064


<r2> (average value of r2) Å2
<r2> 45.349
(<r2>)1/2 6.734

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-132.546581
Energy at 298.15K-132.550632
HF Energy-132.546581
Nuclear repulsion energy64.733290
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/cc-pVDZ
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' 3271 3235 8.38      
2 A' 3186 3151 3.52      
3 A' 3065 3031 1.47      
4 A' 3019 2986 17.91      
5 A' 1476 1460 5.11      
6 A' 1415 1399 8.36      
7 A' 1333 1318 9.58      
8 A' 1224 1211 27.65      
9 A' 1134 1122 47.44      
10 A' 939 929 1.63      
11 A' 468 463 8.30      
12 A" 1034 1023 44.87      
13 A" 802 793 59.77      
14 A" 640 633 7.58      
15 A" 441 436 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 11722.9 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 11593.9 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/cc-pVDZ
ABC
1.94353 0.37009 0.31089

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.125 -0.379 0.000
N3 -1.256 0.067 0.000
H4 0.171 1.546 0.000
H5 2.146 0.033 0.000
H6 1.002 -1.477 0.000
H7 -1.274 -0.977 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39531.31211.11202.18592.16851.9103
C21.39532.42222.14821.10161.10442.4720
N31.31212.42222.05453.40262.73511.0442
H41.11202.14822.05452.48843.13442.9067
H52.18591.10163.40262.48841.89443.5662
H62.16851.10442.73513.13441.89442.3298
H71.91032.47201.04422.90673.56622.3298

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.759 C1 C2 H6 119.889
C1 N3 H7 107.793 C2 C1 N3 126.902
C2 C1 H4 117.463 N3 C1 H4 115.635
H5 C2 H6 118.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.090      
2 C -0.073      
3 N -0.139      
4 H 0.057      
5 H 0.076      
6 H 0.068      
7 H 0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.915 -1.014 0.000 2.167
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.448 1.952 0.000
y 1.952 -16.350 0.000
z 0.000 0.000 -19.979
Traceless
 xyz
x -2.284 1.952 0.000
y 1.952 3.864 0.000
z 0.000 0.000 -1.580
Polar
3z2-r2-3.160
x2-y2-4.098
xy1.952
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.330 -0.112 0.000
y -0.112 4.642 0.000
z 0.000 0.000 2.079


<r2> (average value of r2) Å2
<r2> 45.332
(<r2>)1/2 6.733