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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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 B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-133.357718
Energy at 298.15K-133.361909
HF Energy-133.357718
Nuclear repulsion energy65.022933
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 B3LYPultrafine/aug-cc-pVTZ
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' 3452 3340 1.50      
2 A' 3253 3148 3.35      
3 A' 3150 3047 3.05      
4 A' 3043 2944 42.24      
5 A' 1513 1463 7.64      
6 A' 1462 1414 2.35      
7 A' 1351 1307 32.52      
8 A' 1248 1207 4.65      
9 A' 1110 1074 22.18      
10 A' 1001 968 11.29      
11 A' 492 476 11.74      
12 A" 1047 1013 0.63      
13 A" 840 813 13.70      
14 A" 669 647 95.91      
15 A" 529 512 6.65      

Unscaled Zero Point Vibrational Energy (zpe) 12079.5 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11686.9 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 B3LYPultrafine/aug-cc-pVTZ
ABC
2.11947 0.36721 0.31298

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.413 0.000
C2 1.153 -0.369 0.000
N3 -1.190 -0.139 0.000
H4 0.128 1.498 0.000
H5 2.135 0.080 0.000
H6 1.069 -1.447 0.000
H7 -1.916 0.577 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39331.31221.09272.16062.14541.9231
C21.39332.35452.13021.07991.08103.2115
N31.31222.35452.10223.33232.61061.0193
H41.09272.13022.10222.45713.09192.2425
H52.16061.07993.33232.45711.86244.0812
H62.14541.08102.61063.09191.86243.6064
H71.92313.21151.01932.24254.08123.6064

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.237 C1 C2 H6 119.712
C1 N3 H7 110.517 C2 C1 N3 120.949
C2 C1 H4 117.429 N3 C1 H4 121.621
H5 C2 H6 119.051
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.029      
2 C -0.650      
3 N -0.488      
4 H 0.419      
5 H 0.272      
6 H 0.365      
7 H 0.111      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.150 1.571 0.000 1.947
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.367 -2.870 0.000
y -2.870 -18.167 0.000
z 0.000 0.000 -20.573
Traceless
 xyz
x 2.003 -2.870 0.000
y -2.870 0.803 0.000
z 0.000 0.000 -2.806
Polar
3z2-r2-5.611
x2-y20.800
xy-2.870
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.539 -0.343 0.000
y -0.343 5.108 0.000
z 0.000 0.000 3.847


<r2> (average value of r2) Å2
<r2> 45.617
(<r2>)1/2 6.754

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-133.356627
Energy at 298.15K-133.360801
HF Energy-133.356627
Nuclear repulsion energy65.046655
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 B3LYPultrafine/aug-cc-pVTZ
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' 3399 3289 5.15      
2 A' 3235 3130 7.24      
3 A' 3135 3033 3.65      
4 A' 3099 2998 18.77      
5 A' 1499 1450 6.43      
6 A' 1453 1405 2.48      
7 A' 1376 1332 9.64      
8 A' 1233 1193 31.37      
9 A' 1140 1103 29.74      
10 A' 989 957 0.25      
11 A' 493 477 8.22      
12 A" 1075 1040 47.76      
13 A" 839 812 61.86      
14 A" 683 661 9.19      
15 A" 489 474 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 12068.9 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11676.7 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 B3LYPultrafine/aug-cc-pVTZ
ABC
1.97581 0.37088 0.31226

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.127 -0.374 0.000
N3 -1.253 0.058 0.000
H4 0.160 1.524 0.000
H5 2.125 0.042 0.000
H6 1.025 -1.452 0.000
H7 -1.301 -0.964 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39441.31211.08882.16302.15791.9195
C21.39442.41892.13021.08071.08272.4988
N31.31212.41892.03633.37772.73291.0233
H41.08882.13022.03632.46133.09912.8856
H52.16301.08073.37772.46131.85453.5702
H62.15791.08272.73293.09911.85452.3765
H71.91952.49881.02332.88563.57022.3765

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.316 C1 C2 H6 120.665
C1 N3 H7 109.943 C2 C1 N3 126.670
C2 C1 H4 117.620 N3 C1 H4 115.711
H5 C2 H6 118.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.077      
2 C -0.626      
3 N -0.488      
4 H 0.450      
5 H 0.309      
6 H 0.339      
7 H 0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.206 -1.010 0.000 2.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.312 2.103 0.000
y 2.103 -16.601 0.000
z 0.000 0.000 -20.543
Traceless
 xyz
x -2.739 2.103 0.000
y 2.103 4.326 0.000
z 0.000 0.000 -1.587
Polar
3z2-r2-3.173
x2-y2-4.710
xy2.103
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.357 -0.255 0.000
y -0.255 5.135 0.000
z 0.000 0.000 3.861


<r2> (average value of r2) Å2
<r2> 45.489
(<r2>)1/2 6.745