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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: BLYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-133.247592
Energy at 298.15K-133.251699
HF Energy-133.247592
Nuclear repulsion energy64.278162
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/6-31G**
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' 3307 3281 6.77      
2 A' 3198 3173 7.61      
3 A' 3092 3068 3.89      
4 A' 2954 2932 59.45      
5 A' 1492 1481 4.42      
6 A' 1430 1419 1.68      
7 A' 1316 1306 38.59      
8 A' 1238 1228 3.15      
9 A' 1098 1089 22.08      
10 A' 969 961 11.69      
11 A' 476 472 9.48      
12 A" 1012 1004 0.08      
13 A" 788 782 9.94      
14 A" 641 636 90.57      
15 A" 523 519 5.57      

Unscaled Zero Point Vibrational Energy (zpe) 11767.2 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 11676.6 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/6-31G**
ABC
2.05316 0.36017 0.30642

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.163 -0.373 0.000
N3 -1.204 -0.145 0.000
H4 0.144 1.517 0.000
H5 2.158 0.076 0.000
H6 1.074 -1.461 0.000
H7 -1.924 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40781.33061.10592.18522.16611.9325
C21.40782.37862.14681.09121.09183.2368
N31.33062.37862.14033.36962.63091.0354
H41.10592.14682.14032.47613.11942.2629
H52.18521.09123.36962.47611.88064.1155
H62.16611.09182.63093.11941.88063.6376
H71.93253.23681.03542.26294.11553.6376

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.437 C1 C2 H6 119.590
C1 N3 H7 108.892 C2 C1 N3 120.564
C2 C1 H4 116.794 N3 C1 H4 122.642
H5 C2 H6 118.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.113      
2 C -0.155      
3 N -0.439      
4 H 0.061      
5 H 0.096      
6 H 0.109      
7 H 0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.024 1.490 0.000 1.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.827 -2.678 0.000
y -2.678 -17.723 0.000
z 0.000 0.000 -19.713
Traceless
 xyz
x 1.892 -2.678 0.000
y -2.678 0.547 0.000
z 0.000 0.000 -2.438
Polar
3z2-r2-4.876
x2-y20.897
xy-2.678
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.626 -0.500 0.000
y -0.500 4.233 0.000
z 0.000 0.000 1.805


<r2> (average value of r2) Å2
<r2> 45.944
(<r2>)1/2 6.778

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-133.247543
Energy at 298.15K-133.251623
HF Energy-133.247543
Nuclear repulsion energy64.255650
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/6-31G**
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' 3251 3226 22.76      
2 A' 3174 3149 12.96      
3 A' 3072 3049 5.76      
4 A' 3028 3004 27.24      
5 A' 1475 1463 4.03      
6 A' 1426 1415 4.80      
7 A' 1357 1346 11.54      
8 A' 1223 1214 29.19      
9 A' 1122 1114 28.74      
10 A' 964 957 0.13      
11 A' 481 477 7.28      
12 A" 1048 1040 37.87      
13 A" 792 786 54.35      
14 A" 652 647 10.48      
15 A" 464 460 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 11764.1 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 11673.5 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/6-31G**
ABC
1.95761 0.35987 0.30399

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.143 -0.379 0.000
N3 -1.274 0.066 0.000
H4 0.166 1.535 0.000
H5 2.150 0.042 0.000
H6 1.047 -1.469 0.000
H7 -1.305 -0.974 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40961.32921.10122.18812.18291.9284
C21.40962.45692.14901.09221.09412.5188
N31.32922.45692.05653.42412.78251.0399
H41.10122.14902.05652.48373.13072.9077
H52.18811.09223.42412.48371.87093.6016
H62.18291.09412.78253.13071.87092.4039
H71.92842.51881.03992.90773.60162.4039

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.487 C1 C2 H6 120.833
C1 N3 H7 108.359 C2 C1 N3 127.534
C2 C1 H4 117.190 N3 C1 H4 115.276
H5 C2 H6 117.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.121      
2 C -0.179      
3 N -0.429      
4 H 0.086      
5 H 0.100      
6 H 0.096      
7 H 0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.044 -1.020 0.000 2.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.599 1.964 0.000
y 1.964 -16.372 0.000
z 0.000 0.000 -19.727
Traceless
 xyz
x -2.549 1.964 0.000
y 1.964 3.791 0.000
z 0.000 0.000 -1.242
Polar
3z2-r2-2.483
x2-y2-4.227
xy1.964
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.260 -0.085 0.000
y -0.085 4.433 0.000
z 0.000 0.000 1.806


<r2> (average value of r2) Å2
<r2> 45.995
(<r2>)1/2 6.782