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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-133.177966
Energy at 298.15K-133.182076
HF Energy-133.177966
Nuclear repulsion energy64.633914
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 PBEPBEultrafine/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' 3358 3320 1.19      
2 A' 3187 3151 3.20      
3 A' 3081 3047 2.78      
4 A' 2960 2926 48.64      
5 A' 1470 1454 4.80      
6 A' 1415 1399 1.99      
7 A' 1312 1297 34.24      
8 A' 1227 1214 3.73      
9 A' 1092 1079 23.07      
10 A' 963 953 12.34      
11 A' 473 468 11.20      
12 A" 1009 997 0.78      
13 A" 809 800 12.20      
14 A" 635 627 93.05      
15 A" 507 501 6.24      

Unscaled Zero Point Vibrational Energy (zpe) 11748.4 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 11616.8 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
2.08149 0.36398 0.30981

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.157 -0.372 0.000
N3 -1.196 -0.141 0.000
H4 0.135 1.511 0.000
H5 2.148 0.078 0.000
H6 1.067 -1.459 0.000
H7 -1.922 0.589 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40061.31961.10292.17502.15761.9296
C21.40062.36482.14311.08871.09003.2257
N31.31962.36482.12153.35182.61911.0290
H41.10292.14312.12152.47153.11272.2542
H52.17501.08873.35182.47151.87894.1022
H62.15761.09002.61913.11271.87893.6231
H71.92963.22571.02902.25424.10223.6231

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.283 C1 C2 H6 119.542
C1 N3 H7 109.871 C2 C1 N3 120.739
C2 C1 H4 117.255 N3 C1 H4 122.006
H5 C2 H6 119.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.047      
2 C -0.658      
3 N -0.461      
4 H 0.416      
5 H 0.294      
6 H 0.345      
7 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.132 1.519 0.000 1.894
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.394 -2.835 0.000
y -2.835 -18.225 0.000
z 0.000 0.000 -20.615
Traceless
 xyz
x 2.026 -2.835 0.000
y -2.835 0.780 0.000
z 0.000 0.000 -2.806
Polar
3z2-r2-5.612
x2-y20.831
xy-2.835
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.781 -0.351 0.000
y -0.351 5.372 0.000
z 0.000 0.000 3.940


<r2> (average value of r2) Å2
<r2> 46.002
(<r2>)1/2 6.782

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-133.177043
Energy at 298.15K-133.181118
HF Energy-133.177043
Nuclear repulsion energy64.646427
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 PBEPBEultrafine/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' 3298 3261 8.76      
2 A' 3166 3130 7.99      
3 A' 3064 3030 4.37      
4 A' 3021 2987 19.72      
5 A' 1448 1432 6.45      
6 A' 1410 1394 3.52      
7 A' 1350 1335 5.97      
8 A' 1214 1200 28.10      
9 A' 1115 1103 33.04      
10 A' 953 943 0.38      
11 A' 473 467 7.62      
12 A" 1040 1028 48.36      
13 A" 808 799 57.87      
14 A" 648 641 7.68      
15 A" 449 444 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 11728.0 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 11596.6 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 PBEPBEultrafine/aug-cc-pVTZ
ABC
1.95579 0.36637 0.30857

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.133 -0.378 0.000
N3 -1.261 0.063 0.000
H4 0.164 1.535 0.000
H5 2.140 0.039 0.000
H6 1.026 -1.464 0.000
H7 -1.300 -0.970 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40201.31891.09872.17912.17011.9240
C21.40202.43442.14371.08981.09192.5040
N31.31892.43442.04903.40152.74981.0336
H41.09872.14372.04902.47853.12012.9014
H52.17911.08983.40152.47851.87083.5849
H62.17011.09192.74983.12011.87082.3775
H71.92402.50401.03362.90143.58492.3775

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.464 C1 C2 H6 120.454
C1 N3 H7 109.139 C2 C1 N3 126.911
C2 C1 H4 117.497 N3 C1 H4 115.592
H5 C2 H6 118.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 C -0.634      
3 N -0.453      
4 H 0.436      
5 H 0.300      
6 H 0.346      
7 H 0.089      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.169 -0.989 0.000 2.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.293 2.059 0.000
y 2.059 -16.677 0.000
z 0.000 0.000 -20.583
Traceless
 xyz
x -2.662 2.059 0.000
y 2.059 4.260 0.000
z 0.000 0.000 -1.598
Polar
3z2-r2-3.196
x2-y2-4.615
xy2.059
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.623 -0.278 0.000
y -0.278 5.374 0.000
z 0.000 0.000 3.951


<r2> (average value of r2) Å2
<r2> 45.907
(<r2>)1/2 6.775