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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-22.884766
Energy at 298.15K-22.889044
HF Energy-22.884766
Nuclear repulsion energy35.579980
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 HF/CEP-121G
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' 3621 3304 7.27      
2 A' 3401 3104 16.94      
3 A' 3279 2992 16.29      
4 A' 3256 2971 35.84      
5 A' 1621 1479 11.48      
6 A' 1553 1417 8.45      
7 A' 1390 1268 34.18      
8 A' 1261 1150 0.60      
9 A' 1169 1066 39.18      
10 A' 1042 950 2.43      
11 A' 505 461 14.45      
12 A" 1053 961 3.22      
13 A" 845 771 35.83      
14 A" 715 653 139.81      
15 A" 569 519 19.45      

Unscaled Zero Point Vibrational Energy (zpe) 12639.7 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 11533.7 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 HF/CEP-121G
ABC
2.05665 0.35455 0.30241

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
C2 1.184 -0.331 0.000
N3 -1.210 -0.187 0.000
H4 0.071 1.509 0.000
H5 2.150 0.143 0.000
H6 1.127 -1.405 0.000
H7 -1.981 0.471 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40761.35861.08192.16962.15381.9819
C21.40762.39892.15081.07611.07583.2657
N31.35862.39892.12643.37702.63601.0139
H41.08192.15082.12642.48823.10022.3006
H52.16961.07613.37702.48821.85554.1450
H62.15381.07582.63603.10021.85553.6311
H71.98193.26571.01392.30064.14503.6311

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.165 C1 C2 H6 119.693
C1 N3 H7 112.498 C2 C1 N3 120.259
C2 C1 H4 118.941 N3 C1 H4 120.799
H5 C2 H6 119.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.163      
2 C -0.242      
3 N -0.247      
4 H 0.133      
5 H 0.141      
6 H 0.152      
7 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.731 2.072 0.000 2.197
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.604 -3.347 0.000
y -3.347 -18.452 0.000
z 0.000 0.000 -20.634
Traceless
 xyz
x 2.939 -3.347 0.000
y -3.347 0.167 0.000
z 0.000 0.000 -3.106
Polar
3z2-r2-6.212
x2-y21.849
xy-3.347
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.652 -0.278 0.000
y -0.278 3.909 0.000
z 0.000 0.000 2.387


<r2> (average value of r2) Å2
<r2> 40.204
(<r2>)1/2 6.341

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-22.883276
Energy at 298.15K-22.887538
HF Energy-22.883276
Nuclear repulsion energy35.631999
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 HF/CEP-121G
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' 3584 3270 13.44      
2 A' 3384 3088 27.38      
3 A' 3329 3037 15.12      
4 A' 3259 2974 12.66      
5 A' 1604 1463 6.27      
6 A' 1539 1404 3.00      
7 A' 1401 1279 39.74      
8 A' 1260 1150 0.80      
9 A' 1179 1076 46.80      
10 A' 1029 939 1.34      
11 A' 504 460 12.44      
12 A" 1060 967 80.53      
13 A" 836 762 80.16      
14 A" 705 644 27.98      
15 A" 556 508 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 12613.9 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 11510.2 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 HF/CEP-121G
ABC
1.91151 0.35759 0.30124

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.464 0.000
C2 1.159 -0.340 0.000
N3 -1.280 0.006 0.000
H4 0.103 1.535 0.000
H5 2.138 0.105 0.000
H6 1.093 -1.417 0.000
H7 -1.325 -1.009 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41031.35961.07612.16842.17531.9814
C21.41032.46382.15151.07581.07882.5728
N31.35962.46382.06183.42032.76781.0165
H41.07612.15152.06182.48733.11322.9177
H52.16841.07583.42032.48731.84583.6385
H62.17531.07882.76783.11321.84582.4530
H71.98142.57281.01652.91773.63852.4530

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.842 C1 C2 H6 121.265
C1 N3 H7 112.191 C2 C1 N3 125.605
C2 C1 H4 119.225 N3 C1 H4 115.170
H5 C2 H6 117.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.108      
2 C -0.303      
3 N -0.254      
4 H 0.156      
5 H 0.148      
6 H 0.148      
7 H 0.214      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.264 -1.269 0.000 2.595
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.038 2.602 0.000
y 2.602 -16.226 0.000
z 0.000 0.000 -20.621
Traceless
 xyz
x -3.615 2.602 0.000
y 2.602 5.104 0.000
z 0.000 0.000 -1.489
Polar
3z2-r2-2.977
x2-y2-5.813
xy2.602
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.280 -0.024 0.000
y -0.024 4.087 0.000
z 0.000 0.000 2.390


<r2> (average value of r2) Å2
<r2> 40.080
(<r2>)1/2 6.331