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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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 HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-133.168754
Energy at 298.15K-133.172939
HF Energy-133.168754
Nuclear repulsion energy64.790423
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 HSEh1PBE/aug-cc-pVDZ
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' 3490 3358 1.30      
2 A' 3297 3172 2.95      
3 A' 3176 3056 3.25      
4 A' 3080 2964 40.60      
5 A' 1507 1450 8.66      
6 A' 1453 1398 1.85      
7 A' 1358 1307 30.13      
8 A' 1253 1205 6.32      
9 A' 1122 1080 20.46      
10 A' 991 954 10.62      
11 A' 484 466 12.32      
12 A" 1040 1001 0.51      
13 A" 837 805 13.34      
14 A" 680 654 100.13      
15 A" 525 505 4.87      

Unscaled Zero Point Vibrational Energy (zpe) 12146.3 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 11687.1 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 HSEh1PBE/aug-cc-pVDZ
ABC
2.08105 0.36635 0.31151

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.153 -0.376 0.000
N3 -1.192 -0.137 0.000
H4 0.134 1.511 0.000
H5 2.146 0.070 0.000
H6 1.056 -1.462 0.000
H7 -1.913 0.589 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40001.31441.10132.17442.15581.9204
C21.40002.35692.14461.08881.08993.2141
N31.31442.35692.11483.34442.60901.0231
H41.10132.14462.11482.47513.11232.2449
H52.17441.08883.34442.47511.88004.0922
H62.15581.08992.60903.11231.88003.6081
H71.92043.21411.02312.24494.09223.6081

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.280 C1 C2 H6 119.435
C1 N3 H7 109.855 C2 C1 N3 120.495
C2 C1 H4 117.553 N3 C1 H4 121.952
H5 C2 H6 119.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.926      
2 C 0.504      
3 N -0.409      
4 H -0.402      
5 H -0.321      
6 H -0.324      
7 H 0.026      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.142 1.575 0.000 1.945
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.197 -2.863 0.000
y -2.863 -17.963 0.000
z 0.000 0.000 -20.545
Traceless
 xyz
x 2.057 -2.863 0.000
y -2.863 0.908 0.000
z 0.000 0.000 -2.965
Polar
3z2-r2-5.931
x2-y20.766
xy-2.863
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.424 -0.333 0.000
y -0.333 5.066 0.000
z 0.000 0.000 3.766


<r2> (average value of r2) Å2
<r2> 45.712
(<r2>)1/2 6.761

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-133.167732
Energy at 298.15K-133.171900
HF Energy-133.167732
Nuclear repulsion energy64.800544
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 HSEh1PBE/aug-cc-pVDZ
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' 3434 3305 5.06      
2 A' 3278 3154 6.73      
3 A' 3161 3042 3.65      
4 A' 3135 3017 18.68      
5 A' 1488 1432 6.08      
6 A' 1447 1392 3.11      
7 A' 1382 1330 10.12      
8 A' 1244 1197 27.72      
9 A' 1149 1105 32.19      
10 A' 980 943 0.66      
11 A' 490 472 8.20      
12 A" 1073 1033 52.00      
13 A" 837 806 61.35      
14 A" 687 661 7.42      
15 A" 484 465 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 12134.3 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 11675.6 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 HSEh1PBE/aug-cc-pVDZ
ABC
1.95122 0.36904 0.31035

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.128 -0.381 0.000
N3 -1.256 0.064 0.000
H4 0.167 1.535 0.000
H5 2.136 0.032 0.000
H6 1.016 -1.467 0.000
H7 -1.294 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40141.31411.09752.17702.17021.9159
C21.40142.42532.14411.08961.09172.4909
N31.31412.42532.04633.39262.74011.0273
H41.09752.14412.04632.47803.12032.8933
H52.17701.08963.39262.47801.87133.5716
H62.17021.09172.74013.12031.87132.3647
H71.91592.49091.02732.89333.57162.3647

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.329 C1 C2 H6 120.514
C1 N3 H7 109.211 C2 C1 N3 126.512
C2 C1 H4 117.672 N3 C1 H4 115.816
H5 C2 H6 118.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.775      
2 C 0.677      
3 N -0.382      
4 H -0.319      
5 H -0.340      
6 H -0.396      
7 H -0.015      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.211 -1.019 0.000 2.435
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.128 2.127 0.000
y 2.127 -16.425 0.000
z 0.000 0.000 -20.528
Traceless
 xyz
x -2.652 2.127 0.000
y 2.127 4.403 0.000
z 0.000 0.000 -1.752
Polar
3z2-r2-3.503
x2-y2-4.703
xy2.127
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.250 -0.252 0.000
y -0.252 5.090 0.000
z 0.000 0.000 3.788


<r2> (average value of r2) Å2
<r2> 45.624
(<r2>)1/2 6.755