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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-132.556932
Energy at 298.15K-132.561140
HF Energy-132.556932
Nuclear repulsion energy64.545294
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/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' 3282 3167 4.77      
2 A' 3262 3147 11.71      
3 A' 3176 3064 2.82      
4 A' 3049 2942 46.62      
5 A' 1538 1484 7.84      
6 A' 1492 1440 13.36      
7 A' 1329 1282 38.41      
8 A' 1222 1179 0.93      
9 A' 1111 1072 24.25      
10 A' 1005 969 16.48      
11 A' 493 476 10.94      
12 A" 1060 1022 0.40      
13 A" 839 809 25.56      
14 A" 680 656 115.67      
15 A" 560 541 15.57      

Unscaled Zero Point Vibrational Energy (zpe) 12048.1 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 11625.2 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 B3LYP/3-21G
ABC
2.06949 0.36388 0.30947

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.422 0.000
C2 1.162 -0.345 0.000
N3 -1.196 -0.170 0.000
H4 0.130 1.509 0.000
H5 2.144 0.111 0.000
H6 1.078 -1.425 0.000
H7 -1.958 0.537 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39251.33431.09512.16692.13871.9611
C21.39252.36442.12221.08281.08343.2422
N31.33432.36442.13973.35192.59701.0396
H41.09512.12222.13972.45213.08372.3031
H52.16691.08283.35192.45211.86994.1242
H62.13871.08342.59703.08371.86993.6146
H71.96113.24221.03962.30314.12423.6146

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.680 C1 C2 H6 118.963
C1 N3 H7 110.795 C2 C1 N3 120.232
C2 C1 H4 116.597 N3 C1 H4 123.171
H5 C2 H6 119.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.004      
2 C -0.337      
3 N -0.497      
4 H 0.178      
5 H 0.194      
6 H 0.215      
7 H 0.250      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.815 1.642 0.000 1.833
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.291 -2.839 0.000
y -2.839 -17.793 0.000
z 0.000 0.000 -19.987
Traceless
 xyz
x 2.599 -2.839 0.000
y -2.839 0.346 0.000
z 0.000 0.000 -2.945
Polar
3z2-r2-5.890
x2-y21.502
xy-2.839
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.050 -0.464 0.000
y -0.464 3.704 0.000
z 0.000 0.000 1.359


<r2> (average value of r2) Å2
<r2> 45.575
(<r2>)1/2 6.751

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-132.557547
Energy at 298.15K-132.561735
HF Energy-132.557547
Nuclear repulsion energy64.458498
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/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' 3257 3142 11.90      
2 A' 3205 3092 33.75      
3 A' 3156 3045 3.72      
4 A' 3134 3024 12.66      
5 A' 1538 1484 6.37      
6 A' 1464 1412 6.02      
7 A' 1390 1342 37.70      
8 A' 1182 1141 1.38      
9 A' 1150 1110 52.38      
10 A' 1007 972 0.04      
11 A' 495 478 7.80      
12 A" 1089 1051 49.77      
13 A" 847 818 79.20      
14 A" 688 664 13.57      
15 A" 509 492 0.70      

Unscaled Zero Point Vibrational Energy (zpe) 12055.6 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 11632.4 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/3-21G
ABC
1.98142 0.36161 0.30580

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.442 0.000
C2 1.146 -0.351 0.000
N3 -1.272 0.040 0.000
H4 0.143 1.522 0.000
H5 2.134 0.092 0.000
H6 1.079 -1.435 0.000
H7 -1.323 -1.004 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39311.33431.08912.16292.16491.9594
C21.39312.44922.12421.08361.08612.5530
N31.33432.44922.04883.40722.77561.0448
H41.08912.12422.04882.45183.10142.9196
H52.16291.08363.40722.45181.85633.6265
H62.16491.08612.77563.10141.85632.4399
H71.95942.55301.04482.91963.62652.4399

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.184 C1 C2 H6 121.173
C1 N3 H7 110.292 C2 C1 N3 127.779
C2 C1 H4 117.164 N3 C1 H4 115.057
H5 C2 H6 117.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.004      
2 C -0.367      
3 N -0.489      
4 H 0.212      
5 H 0.201      
6 H 0.195      
7 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.018 -1.155 0.000 2.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.664 2.154 0.000
y 2.154 -16.114 0.000
z 0.000 0.000 -20.011
Traceless
 xyz
x -2.602 2.154 0.000
y 2.154 4.224 0.000
z 0.000 0.000 -1.622
Polar
3z2-r2-3.244
x2-y2-4.550
xy2.154
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.591 0.027 0.000
y 0.027 3.967 0.000
z 0.000 0.000 1.338


<r2> (average value of r2) Å2
<r2> 45.830
(<r2>)1/2 6.770