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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-133.145887
Energy at 298.15K-133.150000
HF Energy-133.145887
Nuclear repulsion energy64.294331
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 PBEPBE/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' 3352 3332 1.34      
2 A' 3207 3188 3.56      
3 A' 3089 3071 2.99      
4 A' 2973 2955 48.85      
5 A' 1468 1459 4.43      
6 A' 1407 1399 2.12      
7 A' 1310 1302 33.74      
8 A' 1227 1219 3.64      
9 A' 1097 1090 21.84      
10 A' 959 954 11.88      
11 A' 471 468 11.20      
12 A" 998 992 0.81      
13 A" 818 813 13.40      
14 A" 642 638 94.79      
15 A" 508 504 4.36      

Unscaled Zero Point Vibrational Energy (zpe) 11763.1 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11691.4 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 PBEPBE/aug-cc-pVDZ
ABC
2.04762 0.36105 0.30693

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.162 -0.375 0.000
N3 -1.201 -0.142 0.000
H4 0.136 1.523 0.000
H5 2.161 0.077 0.000
H6 1.069 -1.469 0.000
H7 -1.926 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40791.32661.11052.18782.17081.9342
C21.40792.37442.15701.09661.09793.2366
N31.32662.37442.13563.36922.62931.0337
H41.11052.15702.13562.48753.13362.2617
H52.18781.09663.36922.48751.89294.1196
H62.17081.09792.62933.13361.89293.6371
H71.93423.23661.03372.26174.11963.6371

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.241 C1 C2 H6 119.547
C1 N3 H7 109.432 C2 C1 N3 120.496
C2 C1 H4 117.358 N3 C1 H4 122.146
H5 C2 H6 119.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.999      
2 C 0.616      
3 N -0.374      
4 H -0.474      
5 H -0.389      
6 H -0.392      
7 H 0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.145 1.529 0.000 1.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.493 -2.839 0.000
y -2.839 -18.273 0.000
z 0.000 0.000 -20.673
Traceless
 xyz
x 1.980 -2.839 0.000
y -2.839 0.809 0.000
z 0.000 0.000 -2.790
Polar
3z2-r2-5.579
x2-y20.781
xy-2.839
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.818 -0.365 0.000
y -0.365 5.398 0.000
z 0.000 0.000 3.903


<r2> (average value of r2) Å2
<r2> 46.372
(<r2>)1/2 6.810

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-133.144909
Energy at 298.15K-133.148987
HF Energy-133.144909
Nuclear repulsion energy64.283660
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 PBEPBE/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' 3289 3269 10.39      
2 A' 3185 3166 8.65      
3 A' 3072 3053 4.65      
4 A' 3035 3017 20.21      
5 A' 1444 1435 6.06      
6 A' 1405 1396 3.85      
7 A' 1347 1339 6.78      
8 A' 1217 1210 26.77      
9 A' 1118 1111 31.46      
10 A' 949 943 0.43      
11 A' 475 472 7.49      
12 A" 1037 1030 50.18      
13 A" 817 812 56.40      
14 A" 650 646 8.62      
15 A" 447 444 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 11742.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 11670.8 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 PBEPBE/aug-cc-pVDZ
ABC
1.93580 0.36219 0.30510

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.139 -0.381 0.000
N3 -1.269 0.065 0.000
H4 0.167 1.544 0.000
H5 2.153 0.039 0.000
H6 1.032 -1.476 0.000
H7 -1.304 -0.973 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40991.32561.10642.19202.18471.9299
C21.40992.44842.15651.09781.09982.5135
N31.32562.44842.06053.42172.76891.0387
H41.10642.15652.06052.49203.14102.9147
H52.19201.09783.42172.49201.88463.6021
H62.18471.09982.76893.14101.88462.3894
H71.92992.51351.03872.91473.60212.3894

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.372 C1 C2 H6 120.540
C1 N3 H7 108.829 C2 C1 N3 127.007
C2 C1 H4 117.458 N3 C1 H4 115.535
H5 C2 H6 118.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.843      
2 C 0.789      
3 N -0.341      
4 H -0.389      
5 H -0.407      
6 H -0.461      
7 H -0.034      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.185 -0.986 0.000 2.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.387 2.090 0.000
y 2.090 -16.725 0.000
z 0.000 0.000 -20.653
Traceless
 xyz
x -2.698 2.090 0.000
y 2.090 4.296 0.000
z 0.000 0.000 -1.597
Polar
3z2-r2-3.195
x2-y2-4.663
xy2.090
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.680 -0.301 0.000
y -0.301 5.385 0.000
z 0.000 0.000 3.926


<r2> (average value of r2) Å2
<r2> 46.335
(<r2>)1/2 6.807