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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HF/CEP-121G*

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 HF/CEP-121G*
 hartrees
Energy at 0K-22.944410
Energy at 298.15K-22.948643
HF Energy-22.944410
Nuclear repulsion energy35.872251
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 HF/CEP-121G*
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' 3703 3346 1.32      
2 A' 3421 3090 14.11      
3 A' 3310 2990 11.40      
4 A' 3267 2952 48.03      
5 A' 1621 1465 12.21      
6 A' 1550 1400 9.01      
7 A' 1427 1289 26.99      
8 A' 1246 1126 14.07      
9 A' 1159 1047 20.79      
10 A' 1045 944 2.63      
11 A' 506 457 12.45      
12 A" 1054 952 0.96      
13 A" 795 718 17.16      
14 A" 712 643 128.70      
15 A" 557 503 12.49      

Unscaled Zero Point Vibrational Energy (zpe) 12686.4 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11460.9 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 HF/CEP-121G*
ABC
2.08614 0.36137 0.30801

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.165 -0.366 0.000
N3 -1.202 -0.149 0.000
H4 0.110 1.501 0.000
H5 2.142 0.086 0.000
H6 1.086 -1.439 0.000
H7 -1.917 0.563 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40651.33061.08452.16862.15471.9220
C21.40652.37712.14411.07651.07653.2189
N31.33062.37712.10793.35272.62651.0088
H41.08452.14412.10792.47633.09772.2334
H52.16861.07653.35272.47631.85554.0872
H62.15471.07652.62653.09771.85553.6089
H71.92203.21891.00882.23344.08723.6089

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.138 C1 C2 H6 119.822
C1 N3 H7 109.716 C2 C1 N3 120.541
C2 C1 H4 118.224 N3 C1 H4 121.235
H5 C2 H6 119.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.131      
2 C -0.356      
3 N -0.341      
4 H 0.155      
5 H 0.185      
6 H 0.192      
7 H 0.295      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.834 1.815 0.000 1.998
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.753 -3.071 0.000
y -3.071 -17.789 0.000
z 0.000 0.000 -20.517
Traceless
 xyz
x 2.400 -3.071 0.000
y -3.071 0.846 0.000
z 0.000 0.000 -3.246
Polar
3z2-r2-6.492
x2-y21.036
xy-3.071
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.857 -0.281 0.000
y -0.281 4.010 0.000
z 0.000 0.000 2.503


<r2> (average value of r2) Å2
<r2> 39.579
(<r2>)1/2 6.291

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-22.943411
Energy at 298.15K-22.947645
HF Energy-22.943411
Nuclear repulsion energy35.955091
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 HF/CEP-121G*
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' 3671 3316 4.94      
2 A' 3405 3076 21.41      
3 A' 3323 3002 22.69      
4 A' 3294 2976 13.53      
5 A' 1614 1458 4.50      
6 A' 1552 1402 3.74      
7 A' 1419 1282 45.17      
8 A' 1248 1128 7.82      
9 A' 1176 1062 27.86      
10 A' 1032 932 0.96      
11 A' 513 464 11.05      
12 A" 1084 979 69.37      
13 A" 798 721 79.83      
14 A" 707 639 6.61      
15 A" 545 493 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 12689.9 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11464.1 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 HF/CEP-121G*
ABC
1.93892 0.36566 0.30764

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.459 0.000
C2 1.138 -0.371 0.000
N3 -1.265 0.044 0.000
H4 0.146 1.529 0.000
H5 2.129 0.048 0.000
H6 1.043 -1.446 0.000
H7 -1.288 -0.967 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40811.33141.08042.16812.17161.9210
C21.40812.43822.14361.07651.07882.4972
N31.33142.43822.04873.39402.74741.0111
H41.08042.14362.04872.47503.10752.8785
H52.16811.07653.39402.47501.84683.5641
H62.17161.07882.74743.10751.84682.3795
H71.92102.49721.01112.87853.56412.3795

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.958 C1 C2 H6 121.104
C1 N3 H7 109.426 C2 C1 N3 125.733
C2 C1 H4 118.351 N3 C1 H4 115.916
H5 C2 H6 117.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 C -0.406      
3 N -0.346      
4 H 0.179      
5 H 0.187      
6 H 0.186      
7 H 0.284      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.088 -1.147 0.000 2.383
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.208 2.321 0.000
y 2.321 -16.126 0.000
z 0.000 0.000 -20.505
Traceless
 xyz
x -2.893 2.321 0.000
y 2.321 4.731 0.000
z 0.000 0.000 -1.838
Polar
3z2-r2-3.677
x2-y2-5.083
xy2.321
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.572 -0.083 0.000
y -0.083 4.149 0.000
z 0.000 0.000 2.505


<r2> (average value of r2) Å2
<r2> 39.288
(<r2>)1/2 6.268