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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**
 hartrees
Energy at 0K-133.133864
Energy at 298.15K-133.138044
HF Energy-133.133864
Nuclear repulsion energy64.900446
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 PBE1PBE/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' 3480 3317 1.44      
2 A' 3314 3159 4.08      
3 A' 3205 3055 3.23      
4 A' 3090 2945 49.03      
5 A' 1539 1467 8.98      
6 A' 1481 1411 2.38      
7 A' 1382 1317 35.52      
8 A' 1274 1215 8.29      
9 A' 1134 1081 22.47      
10 A' 1003 956 9.76      
11 A' 488 465 11.79      
12 A" 1055 1006 0.25      
13 A" 808 770 10.89      
14 A" 685 653 116.81      
15 A" 534 509 5.79      

Unscaled Zero Point Vibrational Energy (zpe) 12235.1 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 11661.2 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 PBE1PBE/6-31G**
ABC
2.08675 0.36763 0.31257

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.151 -0.376 0.000
N3 -1.190 -0.137 0.000
H4 0.142 1.506 0.000
H5 2.143 0.061 0.000
H6 1.050 -1.457 0.000
H7 -1.907 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39811.31321.09772.17282.14881.9148
C21.39812.35312.13571.08461.08523.2075
N31.31322.35312.11553.33942.60041.0234
H41.09772.13572.11552.46873.09922.2427
H52.17281.08463.33942.46871.87034.0849
H62.14881.08522.60043.09921.87033.5984
H71.91483.20751.02342.24274.08493.5984

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.623 C1 C2 H6 119.301
C1 N3 H7 109.442 C2 C1 N3 120.399
C2 C1 H4 117.175 N3 C1 H4 122.426
H5 C2 H6 119.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.023      
2 C -0.337      
3 N -0.531      
4 H 0.154      
5 H 0.182      
6 H 0.199      
7 H 0.309      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.040 1.618 0.000 1.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.491 -2.850 0.000
y -2.850 -17.399 0.000
z 0.000 0.000 -19.874
Traceless
 xyz
x 2.145 -2.850 0.000
y -2.850 0.783 0.000
z 0.000 0.000 -2.929
Polar
3z2-r2-5.858
x2-y20.908
xy-2.850
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.286 -0.413 0.000
y -0.413 4.000 0.000
z 0.000 0.000 1.750


<r2> (average value of r2) Å2
<r2> 45.182
(<r2>)1/2 6.722

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-133.133544
Energy at 298.15K-133.137708
HF Energy-133.133544
Nuclear repulsion energy64.888169
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 PBE1PBE/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' 3427 3266 10.51      
2 A' 3293 3139 7.94      
3 A' 3188 3038 3.78      
4 A' 3157 3009 23.42      
5 A' 1522 1450 4.91      
6 A' 1476 1407 3.70      
7 A' 1404 1338 14.09      
8 A' 1263 1204 32.52      
9 A' 1161 1107 33.02      
10 A' 996 949 0.92      
11 A' 494 471 8.30      
12 A" 1087 1036 49.97      
13 A" 817 779 73.90      
14 A" 686 654 6.27      
15 A" 492 469 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 12231.5 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 11657.9 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 PBE1PBE/6-31G**
ABC
1.97303 0.36865 0.31061

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.128 -0.382 0.000
N3 -1.257 0.068 0.000
H4 0.166 1.527 0.000
H5 2.133 0.028 0.000
H6 1.023 -1.464 0.000
H7 -1.294 -0.959 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39971.31251.09322.17362.16781.9105
C21.39972.42672.13791.08521.08762.4899
N31.31252.42672.03803.38972.74681.0272
H41.09322.13792.03802.47333.11212.8830
H52.17361.08523.38972.47331.85983.5662
H62.16781.08762.74683.11211.85982.3717
H71.91052.48991.02722.88303.56622.3717

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.510 C1 C2 H6 120.764
C1 N3 H7 108.871 C2 C1 N3 126.917
C2 C1 H4 117.572 N3 C1 H4 115.511
H5 C2 H6 117.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.037      
2 C -0.366      
3 N -0.521      
4 H 0.178      
5 H 0.189      
6 H 0.183      
7 H 0.300      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.150 -1.118 0.000 2.423
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.502 2.138 0.000
y 2.138 -15.999 0.000
z 0.000 0.000 -19.887
Traceless
 xyz
x -2.559 2.138 0.000
y 2.138 4.195 0.000
z 0.000 0.000 -1.636
Polar
3z2-r2-3.272
x2-y2-4.503
xy2.138
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.966 -0.078 0.000
y -0.078 4.188 0.000
z 0.000 0.000 1.753


<r2> (average value of r2) Å2
<r2> 45.228
(<r2>)1/2 6.725