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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/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 PBEPBE/3-21G
 hartrees
Energy at 0K-132.380422
Energy at 298.15K-132.384552
HF Energy-132.380422
Nuclear repulsion energy64.113031
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 PBEPBE/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' 3214 3185 4.46      
2 A' 3157 3128 14.32      
3 A' 3104 3075 2.85      
4 A' 2954 2927 53.24      
5 A' 1497 1483 6.71      
6 A' 1444 1431 11.92      
7 A' 1289 1277 34.77      
8 A' 1212 1201 1.37      
9 A' 1098 1088 27.34      
10 A' 972 963 15.83      
11 A' 476 472 10.84      
12 A" 1022 1013 0.72      
13 A" 802 795 23.47      
14 A" 647 641 118.64      
15 A" 536 531 14.79      

Unscaled Zero Point Vibrational Energy (zpe) 11712.1 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11605.5 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 PBEPBE/3-21G
ABC
2.02364 0.36054 0.30602

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.427 0.000
C2 1.167 -0.352 0.000
N3 -1.202 -0.170 0.000
H4 0.144 1.523 0.000
H5 2.159 0.103 0.000
H6 1.071 -1.440 0.000
H7 -1.961 0.557 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40281.34201.10612.18322.15261.9654
C21.40282.37572.13611.09161.09253.2573
N31.34202.37572.16333.37212.60401.0513
H41.10612.13612.16332.46523.10532.3164
H52.18321.09163.37212.46521.88824.1451
H62.15261.09252.60403.10531.88823.6311
H71.96543.25731.05132.31644.14513.6311

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.648 C1 C2 H6 118.703
C1 N3 H7 109.821 C2 C1 N3 119.870
C2 C1 H4 116.230 N3 C1 H4 123.900
H5 C2 H6 119.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.031      
2 C -0.356      
3 N -0.485      
4 H 0.187      
5 H 0.205      
6 H 0.225      
7 H 0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.819 1.581 0.000 1.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.235 -2.799 0.000
y -2.799 -17.745 0.000
z 0.000 0.000 -20.108
Traceless
 xyz
x 2.692 -2.799 0.000
y -2.799 0.427 0.000
z 0.000 0.000 -3.118
Polar
3z2-r2-6.237
x2-y21.510
xy-2.799
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.198 -0.475 0.000
y -0.475 3.857 0.000
z 0.000 0.000 1.394


<r2> (average value of r2) Å2
<r2> 45.972
(<r2>)1/2 6.780

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-132.381293
Energy at 298.15K-132.385377
HF Energy-132.381293
Nuclear repulsion energy63.996863
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 PBEPBE/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' 3185 3156 11.45      
2 A' 3093 3065 47.43      
3 A' 3081 3053 5.04      
4 A' 3050 3022 7.27      
5 A' 1487 1473 6.37      
6 A' 1419 1406 7.65      
7 A' 1368 1355 30.95      
8 A' 1189 1178 5.74      
9 A' 1117 1106 48.26      
10 A' 975 966 0.06      
11 A' 477 472 6.72      
12 A" 1057 1047 53.48      
13 A" 812 805 77.28      
14 A" 651 645 9.35      
15 A" 456 452 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 11707.6 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11601.1 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 PBEPBE/3-21G
ABC
1.96193 0.35611 0.30140

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.442 0.000
C2 1.153 -0.358 0.000
N3 -1.283 0.048 0.000
H4 0.150 1.531 0.000
H5 2.151 0.087 0.000
H6 1.081 -1.451 0.000
H7 -1.321 -1.009 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40331.34191.09932.18042.17971.9625
C21.40332.46922.13851.09301.09532.5585
N31.34192.46922.06243.43422.79861.0575
H41.09932.13852.06242.46773.12362.9355
H52.18041.09303.43422.46771.87363.6414
H62.17971.09532.79863.12361.87362.4424
H71.96252.55851.05752.93553.64142.4424

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.233 C1 C2 H6 120.977
C1 N3 H7 109.179 C2 C1 N3 128.159
C2 C1 H4 116.894 N3 C1 H4 114.947
H5 C2 H6 117.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.024      
2 C -0.384      
3 N -0.475      
4 H 0.223      
5 H 0.211      
6 H 0.206      
7 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.996 -1.142 0.000 2.299
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.551 2.119 0.000
y 2.119 -16.100 0.000
z 0.000 0.000 -20.134
Traceless
 xyz
x -2.434 2.119 0.000
y 2.119 4.242 0.000
z 0.000 0.000 -1.809
Polar
3z2-r2-3.617
x2-y2-4.451
xy2.119
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.775 0.011 0.000
y 0.011 4.095 0.000
z 0.000 0.000 1.367


<r2> (average value of r2) Å2
<r2> 46.312
(<r2>)1/2 6.805