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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-133.322136
Energy at 298.15K-133.326326
HF Energy-133.322136
Nuclear repulsion energy64.633924
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-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' 3445 3343 1.24      
2 A' 3269 3172 3.51      
3 A' 3154 3061 3.21      
4 A' 3055 2965 41.97      
5 A' 1504 1460 7.83      
6 A' 1449 1406 1.90      
7 A' 1347 1307 32.55      
8 A' 1246 1209 4.42      
9 A' 1115 1082 20.98      
10 A' 993 964 10.86      
11 A' 488 474 11.75      
12 A" 1035 1004 0.64      
13 A" 846 821 14.74      
14 A" 674 654 97.71      
15 A" 530 514 4.79      

Unscaled Zero Point Vibrational Energy (zpe) 12075.6 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 11718.1 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-pVDZ
ABC
2.08112 0.36379 0.30966

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.158 -0.372 0.000
N3 -1.196 -0.141 0.000
H4 0.130 1.511 0.000
H5 2.149 0.080 0.000
H6 1.070 -1.459 0.000
H7 -1.922 0.583 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40161.32001.10142.17512.15981.9289
C21.40162.36552.14591.08901.09003.2245
N31.32002.36552.11803.35222.62181.0248
H41.10142.14592.11802.47503.11522.2514
H52.17511.08903.35222.47501.87884.1014
H62.15981.09002.62183.11521.87883.6222
H71.92893.22451.02482.25144.10143.6222

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.185 C1 C2 H6 119.670
C1 N3 H7 110.059 C2 C1 N3 120.700
C2 C1 H4 117.537 N3 C1 H4 121.763
H5 C2 H6 119.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.015      
2 C 0.753      
3 N -0.299      
4 H -0.536      
5 H -0.452      
6 H -0.455      
7 H -0.026      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.160 1.582 0.000 1.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.478 -2.874 0.000
y -2.874 -18.224 0.000
z 0.000 0.000 -20.632
Traceless
 xyz
x 1.950 -2.874 0.000
y -2.874 0.831 0.000
z 0.000 0.000 -2.780
Polar
3z2-r2-5.561
x2-y20.746
xy-2.874
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.597 -0.356 0.000
y -0.356 5.146 0.000
z 0.000 0.000 3.813


<r2> (average value of r2) Å2
<r2> 46.035
(<r2>)1/2 6.785

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-133.320992
Energy at 298.15K-133.325161
HF Energy-133.320992
Nuclear repulsion energy64.644295
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-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' 3392 3291 6.04      
2 A' 3249 3153 7.60      
3 A' 3139 3046 3.74      
4 A' 3111 3019 18.93      
5 A' 1487 1443 6.27      
6 A' 1442 1399 2.94      
7 A' 1372 1331 9.80      
8 A' 1237 1200 29.57      
9 A' 1141 1108 29.44      
10 A' 981 952 0.31      
11 A' 491 476 8.22      
12 A" 1069 1038 49.83      
13 A" 845 820 60.03      
14 A" 683 663 10.03      
15 A" 487 473 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 12062.7 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 11705.7 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-pVDZ
ABC
1.95120 0.36642 0.30849

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.133 -0.378 0.000
N3 -1.261 0.061 0.000
H4 0.163 1.535 0.000
H5 2.139 0.041 0.000
H6 1.029 -1.465 0.000
H7 -1.304 -0.967 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40331.31921.09762.17772.17381.9255
C21.40332.43382.14511.08981.09172.5075
N31.31922.43382.04943.39982.75201.0289
H41.09762.14512.04942.47723.12262.9005
H52.17771.08983.39982.47721.87073.5878
H62.17381.09172.75203.12261.87072.3863
H71.92552.50751.02892.90053.58782.3863

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.222 C1 C2 H6 120.704
C1 N3 H7 109.559 C2 C1 N3 126.717
C2 C1 H4 117.605 N3 C1 H4 115.678
H5 C2 H6 118.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.821      
2 C 0.968      
3 N -0.259      
4 H -0.460      
5 H -0.471      
6 H -0.532      
7 H -0.066      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.221 -1.005 0.000 2.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.428 2.138 0.000
y 2.138 -16.657 0.000
z 0.000 0.000 -20.614
Traceless
 xyz
x -2.792 2.138 0.000
y 2.138 4.364 0.000
z 0.000 0.000 -1.572
Polar
3z2-r2-3.144
x2-y2-4.771
xy2.138
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.418 -0.274 0.000
y -0.274 5.165 0.000
z 0.000 0.000 3.836


<r2> (average value of r2) Å2
<r2> 45.949
(<r2>)1/2 6.779