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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-133.188000
Energy at 298.15K-133.192186
HF Energy-133.188000
Nuclear repulsion energy65.116895
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/aug-cc-pVTZ
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' 3494 3359 1.90      
2 A' 3276 3150 2.35      
3 A' 3167 3045 2.82      
4 A' 3064 2946 39.01      
5 A' 1510 1452 8.82      
6 A' 1460 1404 2.21      
7 A' 1360 1308 30.09      
8 A' 1253 1204 6.80      
9 A' 1116 1073 21.01      
10 A' 996 958 10.89      
11 A' 487 468 12.32      
12 A" 1051 1010 0.48      
13 A" 832 800 12.01      
14 A" 676 650 99.75      
15 A" 525 505 6.14      

Unscaled Zero Point Vibrational Energy (zpe) 12133.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11665.9 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/aug-cc-pVTZ
ABC
2.11324 0.36924 0.31432

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
C2 1.149 -0.374 0.000
N3 -1.187 -0.135 0.000
H4 0.132 1.500 0.000
H5 2.135 0.070 0.000
H6 1.055 -1.452 0.000
H7 -1.908 0.584 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39301.30771.09432.16242.14371.9152
C21.39302.34772.13191.08151.08263.2031
N31.30772.34772.10133.32802.59971.0186
H41.09432.13192.10132.46063.09322.2363
H52.16241.08153.32802.46061.86684.0751
H62.14371.08262.59973.09321.86683.5949
H71.91523.20311.01862.23634.07513.5949

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.314 C1 C2 H6 119.455
C1 N3 H7 110.207 C2 C1 N3 120.718
C2 C1 H4 117.489 N3 C1 H4 121.793
H5 C2 H6 119.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.095      
2 C -0.714      
3 N -0.496      
4 H 0.457      
5 H 0.327      
6 H 0.393      
7 H 0.129      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.129 1.563 0.000 1.928
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.105 -2.853 0.000
y -2.853 -17.904 0.000
z 0.000 0.000 -20.464
Traceless
 xyz
x 2.079 -2.853 0.000
y -2.853 0.880 0.000
z 0.000 0.000 -2.959
Polar
3z2-r2-5.919
x2-y20.799
xy-2.853
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.371 -0.328 0.000
y -0.328 5.030 0.000
z 0.000 0.000 3.773


<r2> (average value of r2) Å2
<r2> 45.354
(<r2>)1/2 6.735

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-133.187032
Energy at 298.15K-133.191202
HF Energy-133.187032
Nuclear repulsion energy65.147989
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/aug-cc-pVTZ
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' 3441 3308 3.96      
2 A' 3259 3133 5.71      
3 A' 3152 3031 3.16      
4 A' 3119 2999 17.60      
5 A' 1494 1436 6.66      
6 A' 1452 1396 2.62      
7 A' 1386 1332 9.58      
8 A' 1240 1192 29.59      
9 A' 1145 1101 32.73      
10 A' 985 947 0.63      
11 A' 491 472 8.19      
12 A" 1078 1036 50.47      
13 A" 833 801 63.37      
14 A" 688 661 6.31      
15 A" 486 467 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 12123.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11656.3 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/aug-cc-pVTZ
ABC
1.97004 0.37312 0.31370

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.122 -0.378 0.000
N3 -1.249 0.062 0.000
H4 0.164 1.527 0.000
H5 2.124 0.031 0.000
H6 1.011 -1.457 0.000
H7 -1.290 -0.960 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39411.30771.09052.16482.15681.9099
C21.39412.41202.13221.08221.08442.4814
N31.30772.41202.03563.37342.72251.0226
H41.09052.13222.03562.46533.10112.8806
H52.16481.08223.37342.46531.85853.5549
H62.15681.08442.72253.10111.85852.3533
H71.90992.48141.02262.88063.55492.3533

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.398 C1 C2 H6 120.453
C1 N3 H7 109.486 C2 C1 N3 126.415
C2 C1 H4 117.712 N3 C1 H4 115.873
H5 C2 H6 118.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.122      
2 C -0.697      
3 N -0.499      
4 H 0.485      
5 H 0.338      
6 H 0.388      
7 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.193 -1.022 0.000 2.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.031 2.103 0.000
y 2.103 -16.370 0.000
z 0.000 0.000 -20.436
Traceless
 xyz
x -2.629 2.103 0.000
y 2.103 4.363 0.000
z 0.000 0.000 -1.735
Polar
3z2-r2-3.470
x2-y2-4.661
xy2.103
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.190 -0.238 0.000
y -0.238 5.062 0.000
z 0.000 0.000 3.786


<r2> (average value of r2) Å2
<r2> 45.214
(<r2>)1/2 6.724