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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B97D3/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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-133.269906
Energy at 298.15K-133.274036
HF Energy-133.269906
Nuclear repulsion energy64.741831
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 B97D3/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' 3372 3321 1.30      
2 A' 3205 3156 5.97      
3 A' 3100 3052 4.79      
4 A' 2974 2929 56.08      
5 A' 1488 1466 4.92      
6 A' 1431 1410 1.64      
7 A' 1322 1302 34.14      
8 A' 1239 1220 2.97      
9 A' 1100 1083 21.78      
10 A' 977 963 11.88      
11 A' 482 475 11.04      
12 A" 1017 1001 0.81      
13 A" 808 796 11.74      
14 A" 643 633 90.60      
15 A" 509 501 5.13      

Unscaled Zero Point Vibrational Energy (zpe) 11833.4 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 11652.4 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 B97D3/aug-cc-pVTZ
ABC
2.09678 0.36432 0.31039

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
C2 1.157 -0.372 0.000
N3 -1.196 -0.139 0.000
H4 0.135 1.505 0.000
H5 2.143 0.079 0.000
H6 1.071 -1.454 0.000
H7 -1.917 0.588 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39931.31821.09882.16912.15451.9249
C21.39932.36452.13781.08451.08563.2205
N31.31822.36452.11563.34622.62121.0241
H41.09882.13782.11562.46323.10442.2475
H52.16911.08453.34622.46321.87104.0918
H62.15451.08562.62123.10441.87103.6197
H71.92493.22051.02412.24754.09183.6197

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.172 C1 C2 H6 119.706
C1 N3 H7 109.890 C2 C1 N3 120.914
C2 C1 H4 117.186 N3 C1 H4 121.900
H5 C2 H6 119.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.114      
2 C -0.622      
3 N -0.500      
4 H 0.374      
5 H 0.218      
6 H 0.321      
7 H 0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.157 1.513 0.000 1.905
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.324 -2.832 0.000
y -2.832 -18.119 0.000
z 0.000 0.000 -20.420
Traceless
 xyz
x 1.945 -2.832 0.000
y -2.832 0.753 0.000
z 0.000 0.000 -2.698
Polar
3z2-r2-5.397
x2-y20.795
xy-2.832
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.700 -0.340 0.000
y -0.340 5.302 -0.000
z 0.000 -0.000 3.897


<r2> (average value of r2) Å2
<r2> 45.842
(<r2>)1/2 6.771

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-133.269214
Energy at 298.15K-133.273316
HF Energy-133.269214
Nuclear repulsion energy64.760291
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 B97D3/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' 3316 3265 10.06      
2 A' 3184 3136 11.89      
3 A' 3083 3036 6.71      
4 A' 3039 2993 24.34      
5 A' 1469 1447 5.50      
6 A' 1426 1404 3.77      
7 A' 1360 1339 8.09      
8 A' 1224 1205 27.71      
9 A' 1125 1108 29.38      
10 A' 966 952 0.13      
11 A' 485 478 7.50      
12 A" 1048 1032 47.78      
13 A" 807 794 56.56      
14 A" 656 646 8.60      
15 A" 455 448 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 11821.2 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 11640.4 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 B97D3/aug-cc-pVTZ
ABC
1.96710 0.36702 0.30931

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.132 -0.377 0.000
N3 -1.260 0.062 0.000
H4 0.164 1.529 0.000
H5 2.135 0.040 0.000
H6 1.028 -1.459 0.000
H7 -1.301 -0.966 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40061.31761.09432.17342.16621.9205
C21.40062.43232.13831.08561.08742.5033
N31.31762.43232.04453.39492.74761.0284
H41.09432.13832.04452.47073.11112.8930
H52.17341.08563.39492.47071.86333.5796
H62.16621.08742.74763.11111.86332.3805
H71.92052.50331.02842.89303.57962.3805

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.380 C1 C2 H6 120.544
C1 N3 H7 109.277 C2 C1 N3 126.940
C2 C1 H4 117.448 N3 C1 H4 115.612
H5 C2 H6 118.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.077      
2 C -0.586      
3 N -0.510      
4 H 0.388      
5 H 0.240      
6 H 0.317      
7 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.181 -0.991 0.000 2.396
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.188 2.052 0.000
y 2.052 -16.590 0.000
z 0.000 0.000 -20.391
Traceless
 xyz
x -2.697 2.052 0.000
y 2.052 4.200 0.000
z 0.000 0.000 -1.502
Polar
3z2-r2-3.005
x2-y2-4.598
xy2.052
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.554 -0.274 -0.000
y -0.274 5.300 -0.000
z -0.000 -0.000 3.914


<r2> (average value of r2) Å2
<r2> 45.733
(<r2>)1/2 6.763