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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: BLYP/cc-pVDZ

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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-133.246983
Energy at 298.15K-133.251090
HF Energy-133.246983
Nuclear repulsion energy64.128215
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 BLYP/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' 3268 3274 4.60      
2 A' 3182 3187 6.46      
3 A' 3067 3072 3.58      
4 A' 2929 2933 65.36      
5 A' 1469 1472 5.44      
6 A' 1402 1405 2.33      
7 A' 1305 1307 39.86      
8 A' 1222 1223 2.35      
9 A' 1093 1095 22.71      
10 A' 960 962 12.19      
11 A' 473 474 8.58      
12 A" 1009 1010 0.00      
13 A" 793 794 8.12      
14 A" 635 636 75.27      
15 A" 520 521 5.91      

Unscaled Zero Point Vibrational Energy (zpe) 11663.1 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 11681.8 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 BLYP/cc-pVDZ
ABC
2.03576 0.35943 0.30550

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
C2 1.164 -0.376 0.000
N3 -1.205 -0.143 0.000
H4 0.150 1.525 0.000
H5 2.166 0.075 0.000
H6 1.065 -1.471 0.000
H7 -1.926 0.607 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41051.33091.11412.19312.17111.9353
C21.41052.38062.15401.09861.09973.2427
N31.33092.38062.14973.37802.62981.0404
H41.11412.15402.14972.48253.13232.2708
H52.19311.09863.37802.48251.89814.1264
H62.17111.09972.62983.13231.89813.6419
H71.93533.24271.04042.27084.12643.6419

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.364 C1 C2 H6 119.224
C1 N3 H7 108.783 C2 C1 N3 120.512
C2 C1 H4 116.637 N3 C1 H4 122.850
H5 C2 H6 119.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.025      
2 C 0.076      
3 N -0.120      
4 H -0.035      
5 H 0.016      
6 H 0.014      
7 H 0.075      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.855 1.393 0.000 1.634
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.012 -2.468 0.000
y -2.468 -17.982 0.000
z 0.000 0.000 -19.812
Traceless
 xyz
x 1.885 -2.468 0.000
y -2.468 0.430 0.000
z 0.000 0.000 -2.315
Polar
3z2-r2-4.630
x2-y20.970
xy-2.468
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.788 -0.534 0.000
y -0.534 4.494 0.000
z 0.000 0.000 2.052


<r2> (average value of r2) Å2
<r2> 46.183
(<r2>)1/2 6.796

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-133.246972
Energy at 298.15K-133.251051
HF Energy-133.246972
Nuclear repulsion energy64.105577
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 BLYP/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' 3205 3210 21.08      
2 A' 3157 3162 11.69      
3 A' 3048 3053 5.36      
4 A' 3002 3006 26.47      
5 A' 1443 1445 5.81      
6 A' 1403 1405 4.17      
7 A' 1346 1349 12.14      
8 A' 1217 1219 29.65      
9 A' 1117 1119 26.43      
10 A' 954 956 0.16      
11 A' 477 478 7.03      
12 A" 1039 1041 37.92      
13 A" 794 795 45.34      
14 A" 650 651 8.66      
15 A" 460 461 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 11655.8 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 11674.5 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 BLYP/cc-pVDZ
ABC
1.94336 0.35901 0.30303

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.143 -0.382 0.000
N3 -1.275 0.069 0.000
H4 0.168 1.543 0.000
H5 2.158 0.043 0.000
H6 1.041 -1.479 0.000
H7 -1.304 -0.976 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41171.32971.10952.19542.18841.9300
C21.41172.45992.15751.09991.10192.5188
N31.32972.45992.06323.43302.78521.0455
H41.10952.15752.06322.49163.14512.9182
H52.19541.09993.43302.49161.88793.6092
H62.18841.10192.78523.14511.88792.3982
H71.93002.51881.04552.91823.60922.3982

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.378 C1 C2 H6 120.564
C1 N3 H7 108.103 C2 C1 N3 127.593
C2 C1 H4 117.174 N3 C1 H4 115.233
H5 C2 H6 118.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.020      
2 C 0.048      
3 N -0.114      
4 H -0.005      
5 H 0.017      
6 H 0.011      
7 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.823 -0.959 0.000 2.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.574 1.879 0.000
y 1.879 -16.660 0.000
z 0.000 0.000 -19.819
Traceless
 xyz
x -2.334 1.879 0.000
y 1.879 3.536 0.000
z 0.000 0.000 -1.202
Polar
3z2-r2-2.404
x2-y2-3.914
xy1.879
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.425 -0.108 0.000
y -0.108 4.641 0.000
z 0.000 0.000 2.064


<r2> (average value of r2) Å2
<r2> 46.195
(<r2>)1/2 6.797