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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: M06-2X/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-132.478757
Energy at 298.15K-132.482949
HF Energy-132.478757
Nuclear repulsion energy64.650697
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 M06-2X/3-21G
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 3162 0.53      
2 A' 3278 3143 1.63      
3 A' 3173 3042 2.42      
4 A' 3082 2954 29.14      
5 A' 1533 1470 12.47      
6 A' 1496 1434 12.69      
7 A' 1335 1279 40.33      
8 A' 1247 1195 6.60      
9 A' 1069 1024 15.45      
10 A' 1013 971 14.69      
11 A' 493 473 12.71      
12 A" 1093 1048 0.18      
13 A" 832 798 22.60      
14 A" 695 667 132.94      
15 A" 525 503 9.07      

Unscaled Zero Point Vibrational Energy (zpe) 12080.6 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11581.7 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 M06-2X/3-21G
ABC
2.06676 0.36554 0.31060

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
C2 1.159 -0.359 0.000
N3 -1.191 -0.157 0.000
H4 0.138 1.509 0.000
H5 2.146 0.082 0.000
H6 1.054 -1.436 0.000
H7 -1.954 0.547 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39871.32531.09282.17312.13881.9579
C21.39872.35812.12841.08151.08223.2417
N31.32532.35812.13083.34542.58401.0380
H41.09282.12842.13082.46313.08422.3027
H52.17311.08153.34542.46311.87004.1263
H62.13881.08222.58403.08421.87003.6030
H71.95793.24171.03802.30274.12633.6030

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.849 C1 C2 H6 118.553
C1 N3 H7 111.295 C2 C1 N3 119.888
C2 C1 H4 116.821 N3 C1 H4 123.291
H5 C2 H6 119.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.033      
2 C -0.344      
3 N -0.516      
4 H 0.195      
5 H 0.207      
6 H 0.229      
7 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.960 1.695 0.000 1.948
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.333 -2.947 0.000
y -2.947 -17.747 0.000
z 0.000 0.000 -20.177
Traceless
 xyz
x 2.628 -2.947 0.000
y -2.947 0.508 0.000
z 0.000 0.000 -3.136
Polar
3z2-r2-6.272
x2-y21.414
xy-2.947
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.093 -0.447 0.000
y -0.447 3.609 0.000
z 0.000 0.000 1.350


<r2> (average value of r2) Å2
<r2> 45.503
(<r2>)1/2 6.746

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at M06-2X/3-21G
 hartrees
Energy at 0K-132.479101
Energy at 298.15K-132.483275
HF Energy-132.479101
Nuclear repulsion energy64.559497
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 M06-2X/3-21G
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' 3267 3132 4.64      
2 A' 3242 3108 16.02      
3 A' 3164 3033 1.77      
4 A' 3146 3016 9.77      
5 A' 1535 1472 7.08      
6 A' 1464 1404 5.69      
7 A' 1399 1342 42.10      
8 A' 1177 1128 53.48      
9 A' 1109 1063 5.78      
10 A' 1010 968 0.24      
11 A' 500 480 7.72      
12 A" 1118 1072 53.89      
13 A" 842 807 84.43      
14 A" 698 669 10.48      
15 A" 484 464 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12076.3 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11577.5 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 M06-2X/3-21G
ABC
1.96805 0.36381 0.30705

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.141 -0.366 0.000
N3 -1.265 0.053 0.000
H4 0.154 1.523 0.000
H5 2.134 0.062 0.000
H6 1.054 -1.448 0.000
H7 -1.331 -0.989 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40041.32491.08742.16852.16741.9573
C21.40042.44172.13111.08191.08512.5488
N31.32492.44172.04333.39912.76161.0432
H41.08742.13112.04332.46073.10382.9176
H52.16851.08193.39912.46071.85663.6210
H62.16741.08512.76163.10381.85662.4284
H71.95732.54881.04322.91763.62102.4284

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.222 C1 C2 H6 120.867
C1 N3 H7 110.928 C2 C1 N3 127.239
C2 C1 H4 117.328 N3 C1 H4 115.433
H5 C2 H6 117.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 C -0.379      
3 N -0.508      
4 H 0.229      
5 H 0.215      
6 H 0.208      
7 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.190 -1.232 0.000 2.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.767 2.274 0.000
y 2.274 -16.132 0.000
z 0.000 0.000 -20.202
Traceless
 xyz
x -2.600 2.274 0.000
y 2.274 4.353 0.000
z 0.000 0.000 -1.753
Polar
3z2-r2-3.507
x2-y2-4.635
xy2.274
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.674 0.027 0.000
y 0.027 3.893 0.000
z 0.000 0.000 1.331


<r2> (average value of r2) Å2
<r2> 45.770
(<r2>)1/2 6.765