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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-133.256206
Energy at 298.15K-133.260368
HF Energy-133.256206
Nuclear repulsion energy64.695048
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 B3PW91/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' 3436 3316 0.25      
2 A' 3284 3169 2.87      
3 A' 3163 3052 2.89      
4 A' 3049 2942 50.91      
5 A' 1504 1452 9.03      
6 A' 1446 1395 2.94      
7 A' 1354 1306 36.65      
8 A' 1250 1206 6.42      
9 A' 1118 1079 21.78      
10 A' 985 951 10.19      
11 A' 482 465 10.47      
12 A" 1045 1008 0.00      
13 A" 806 778 8.10      
14 A" 669 645 92.44      
15 A" 526 508 5.32      

Unscaled Zero Point Vibrational Energy (zpe) 12058.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11636.0 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 B3PW91/cc-pVDZ
ABC
2.07116 0.36576 0.31086

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.153 -0.380 0.000
N3 -1.194 -0.135 0.000
H4 0.150 1.513 0.000
H5 2.151 0.061 0.000
H6 1.047 -1.467 0.000
H7 -1.906 0.608 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40171.31551.10522.18052.15651.9159
C21.40172.35942.14201.09141.09253.2145
N31.31552.35942.12573.35072.60761.0290
H41.10522.14202.12572.47263.11242.2463
H52.18051.09143.35072.47261.88514.0942
H62.15651.09252.60763.11241.88513.6099
H71.91593.21451.02902.24634.09423.6099

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.496 C1 C2 H6 119.154
C1 N3 H7 108.998 C2 C1 N3 120.493
C2 C1 H4 116.906 N3 C1 H4 122.601
H5 C2 H6 119.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.050      
2 C -0.004      
3 N -0.173      
4 H 0.012      
5 H 0.057      
6 H 0.059      
7 H 0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.928 1.485 0.000 1.751
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.676 -2.595 0.000
y -2.595 -17.535 0.000
z 0.000 0.000 -19.805
Traceless
 xyz
x 1.994 -2.595 0.000
y -2.595 0.706 0.000
z 0.000 0.000 -2.700
Polar
3z2-r2-5.399
x2-y20.859
xy-2.595
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.488 -0.474 0.000
y -0.474 4.252 0.000
z 0.000 0.000 2.049


<r2> (average value of r2) Å2
<r2> 45.431
(<r2>)1/2 6.740

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-133.255967
Energy at 298.15K-133.260112
HF Energy-133.255967
Nuclear repulsion energy64.694480
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 B3PW91/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' 3382 3263 7.41      
2 A' 3262 3148 6.48      
3 A' 3146 3036 3.45      
4 A' 3111 3002 22.53      
5 A' 1482 1430 5.34      
6 A' 1445 1394 3.88      
7 A' 1381 1333 12.09      
8 A' 1245 1202 32.85      
9 A' 1146 1106 29.93      
10 A' 978 943 0.79      
11 A' 485 468 7.79      
12 A" 1072 1035 46.19      
13 A" 812 783 56.57      
14 A" 678 654 5.71      
15 A" 483 466 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 12053.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 11631.8 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 B3PW91/cc-pVDZ
ABC
1.96028 0.36692 0.30907

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.130 -0.384 0.000
N3 -1.260 0.071 0.000
H4 0.172 1.535 0.000
H5 2.141 0.029 0.000
H6 1.020 -1.474 0.000
H7 -1.292 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40261.31481.10132.18132.17421.9108
C21.40262.43282.14501.09231.09462.4892
N31.31482.43282.04723.40112.75371.0331
H41.10132.14502.04722.47903.12542.8933
H52.18131.09233.40112.47901.87473.5725
H62.17421.09462.75373.12541.87472.3673
H71.91082.48921.03312.89333.57252.3673

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.420 C1 C2 H6 120.569
C1 N3 H7 108.354 C2 C1 N3 127.055
C2 C1 H4 117.381 N3 C1 H4 115.564
H5 C2 H6 118.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 C -0.034      
3 N -0.170      
4 H 0.040      
5 H 0.060      
6 H 0.053      
7 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.948 -1.027 0.000 2.202
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.358 1.996 0.000
y 1.996 -16.218 0.000
z 0.000 0.000 -19.811
Traceless
 xyz
x -2.344 1.996 0.000
y 1.996 3.867 0.000
z 0.000 0.000 -1.523
Polar
3z2-r2-3.046
x2-y2-4.140
xy1.996
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.159 -0.115 0.000
y -0.115 4.401 0.000
z 0.000 0.000 2.061


<r2> (average value of r2) Å2
<r2> 45.403
(<r2>)1/2 6.738