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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-133.269195
Energy at 298.15K-133.273373
HF Energy-133.269195
Nuclear repulsion energy64.945767
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 mPW1PW91/6-31G**
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' 3503 3333 0.70      
2 A' 3313 3153 3.89      
3 A' 3200 3044 3.24      
4 A' 3087 2937 47.79      
5 A' 1533 1459 8.74      
6 A' 1476 1405 2.40      
7 A' 1374 1307 34.67      
8 A' 1269 1208 9.28      
9 A' 1127 1072 22.78      
10 A' 1001 953 9.92      
11 A' 488 464 11.69      
12 A" 1056 1005 0.17      
13 A" 812 772 10.24      
14 A" 683 650 112.96      
15 A" 532 506 5.30      

Unscaled Zero Point Vibrational Energy (zpe) 12226.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 11633.9 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 mPW1PW91/6-31G**
ABC
2.09170 0.36788 0.31286

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.150 -0.376 0.000
N3 -1.190 -0.136 0.000
H4 0.142 1.504 0.000
H5 2.141 0.061 0.000
H6 1.050 -1.455 0.000
H7 -1.905 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39761.31261.09602.17022.14681.9128
C21.39762.35272.13361.08281.08353.2053
N31.31262.35272.11343.33682.59941.0214
H41.09602.13362.11342.46493.09542.2405
H52.17021.08283.33682.46491.86804.0804
H62.14681.08352.59943.09541.86803.5953
H71.91283.20531.02142.24054.08043.5953

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.558 C1 C2 H6 119.287
C1 N3 H7 109.444 C2 C1 N3 120.440
C2 C1 H4 117.146 N3 C1 H4 122.414
H5 C2 H6 119.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.064      
2 C -0.245      
3 N -0.484      
4 H 0.115      
5 H 0.141      
6 H 0.158      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.041 1.598 0.000 1.907
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.472 -2.811 0.000
y -2.811 -17.352 0.000
z 0.000 0.000 -19.772
Traceless
 xyz
x 2.090 -2.811 0.000
y -2.811 0.770 0.000
z 0.000 0.000 -2.860
Polar
3z2-r2-5.721
x2-y20.880
xy-2.811
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.320 -0.416 0.000
y -0.416 4.032 0.000
z 0.000 0.000 1.799


<r2> (average value of r2) Å2
<r2> 45.107
(<r2>)1/2 6.716

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-133.268808
Energy at 298.15K-133.272969
HF Energy-133.268808
Nuclear repulsion energy64.939194
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 mPW1PW91/6-31G**
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' 3453 3286 8.56      
2 A' 3293 3133 7.67      
3 A' 3183 3028 3.77      
4 A' 3151 2998 23.45      
5 A' 1517 1443 4.94      
6 A' 1470 1399 3.27      
7 A' 1399 1331 13.34      
8 A' 1256 1195 33.05      
9 A' 1154 1098 33.98      
10 A' 994 946 0.98      
11 A' 495 471 8.30      
12 A" 1087 1034 48.92      
13 A" 820 780 70.01      
14 A" 686 653 7.32      
15 A" 491 467 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 12223.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 11630.6 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 mPW1PW91/6-31G**
ABC
1.97636 0.36910 0.31101

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.127 -0.382 0.000
N3 -1.256 0.068 0.000
H4 0.168 1.526 0.000
H5 2.130 0.028 0.000
H6 1.022 -1.462 0.000
H7 -1.294 -0.957 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39921.31181.09182.17092.16571.9086
C21.39922.42552.13521.08341.08572.4883
N31.31182.42552.03763.38632.74441.0251
H41.09182.13522.03762.46833.10782.8804
H52.17091.08343.38632.46831.85753.5626
H62.16571.08572.74443.10781.85752.3703
H71.90862.48831.02512.88043.56262.3703

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.436 C1 C2 H6 120.747
C1 N3 H7 108.895 C2 C1 N3 126.897
C2 C1 H4 117.471 N3 C1 H4 115.632
H5 C2 H6 117.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.081      
2 C -0.273      
3 N -0.477      
4 H 0.139      
5 H 0.147      
6 H 0.142      
7 H 0.242      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.135 -1.105 0.000 2.404
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.417 2.115 0.000
y 2.115 -15.977 0.000
z 0.000 0.000 -19.784
Traceless
 xyz
x -2.537 2.115 0.000
y 2.115 4.123 0.000
z 0.000 0.000 -1.586
Polar
3z2-r2-3.173
x2-y2-4.440
xy2.115
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.993 -0.074 0.000
y -0.074 4.219 0.000
z 0.000 0.000 1.804


<r2> (average value of r2) Å2
<r2> 45.135
(<r2>)1/2 6.718