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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**
 hartrees
Energy at 0K-133.240819
Energy at 298.15K-133.244999
HF Energy-133.240819
Nuclear repulsion energy65.001532
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 B1B95/6-31+G**
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' 3513 3361 1.21      
2 A' 3308 3164 3.29      
3 A' 3194 3055 2.90      
4 A' 3092 2958 45.81      
5 A' 1527 1461 6.23      
6 A' 1470 1406 1.65      
7 A' 1367 1307 33.14      
8 A' 1261 1206 5.11      
9 A' 1125 1076 24.59      
10 A' 1000 956 11.04      
11 A' 486 465 13.10      
12 A" 1050 1004 0.39      
13 A" 831 795 16.84      
14 A" 676 647 122.93      
15 A" 532 509 8.19      

Unscaled Zero Point Vibrational Energy (zpe) 12215.0 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 11684.8 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 B1B95/6-31+G**
ABC
2.10046 0.36825 0.31332

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.151 -0.371 0.000
N3 -1.189 -0.140 0.000
H4 0.130 1.503 0.000
H5 2.138 0.073 0.000
H6 1.057 -1.450 0.000
H7 -1.910 0.581 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39441.31261.09462.16532.14491.9174
C21.39442.35122.13391.08231.08313.2059
N31.31262.35122.10713.33362.60021.0200
H41.09462.13392.10712.46483.09512.2391
H52.16531.08233.33362.46481.86764.0799
H62.14491.08312.60023.09511.86763.5960
H71.91743.20591.02002.23914.07993.5960

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.404 C1 C2 H6 119.402
C1 N3 H7 109.935 C2 C1 N3 120.555
C2 C1 H4 117.534 N3 C1 H4 121.911
H5 C2 H6 119.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.183      
2 C -0.150      
3 N -0.394      
4 H 0.136      
5 H 0.156      
6 H 0.175      
7 H 0.260      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.147 1.753 0.000 2.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.012 -3.097 0.000
y -3.097 -17.917 0.000
z 0.000 0.000 -20.591
Traceless
 xyz
x 2.242 -3.097 0.000
y -3.097 0.885 0.000
z 0.000 0.000 -3.127
Polar
3z2-r2-6.254
x2-y20.905
xy-3.097
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.055 -0.328 0.000
y -0.328 4.558 0.000
z 0.000 0.000 3.068


<r2> (average value of r2) Å2
<r2> 45.463
(<r2>)1/2 6.743

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B1B95/6-31+G**
 hartrees
Energy at 0K-133.239646
Energy at 298.15K-133.243806
HF Energy-133.239646
Nuclear repulsion energy65.004414
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 B1B95/6-31+G**
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' 3459 3309 5.58      
2 A' 3289 3146 7.05      
3 A' 3178 3040 3.36      
4 A' 3158 3021 20.34      
5 A' 1510 1445 5.49      
6 A' 1462 1399 3.61      
7 A' 1387 1327 5.03      
8 A' 1248 1193 29.53      
9 A' 1154 1104 34.57      
10 A' 989 946 1.18      
11 A' 492 470 9.75      
12 A" 1082 1035 55.78      
13 A" 831 795 78.22      
14 A" 681 652 9.51      
15 A" 491 469 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 12205.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 11675.6 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 B1B95/6-31+G**
ABC
1.96992 0.37070 0.31199

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.126 -0.377 0.000
N3 -1.254 0.061 0.000
H4 0.160 1.527 0.000
H5 2.127 0.036 0.000
H6 1.022 -1.457 0.000
H7 -1.290 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39631.31241.09002.16682.16221.9119
C21.39632.42002.13461.08281.08522.4864
N31.31242.42002.03673.38112.73551.0239
H41.09002.13462.03672.46783.10562.8809
H52.16681.08283.38112.46781.85783.5603
H62.16221.08522.73553.10561.85782.3645
H71.91192.48641.02392.88093.56032.3645

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.341 C1 C2 H6 120.718
C1 N3 H7 109.215 C2 C1 N3 126.586
C2 C1 H4 117.778 N3 C1 H4 115.635
H5 C2 H6 117.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.080      
2 C -0.261      
3 N -0.371      
4 H 0.152      
5 H 0.163      
6 H 0.154      
7 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.324 -1.142 0.000 2.590
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.320 2.320 0.000
y 2.320 -16.280 0.000
z 0.000 0.000 -20.547
Traceless
 xyz
x -2.906 2.320 0.000
y 2.320 4.653 0.000
z 0.000 0.000 -1.747
Polar
3z2-r2-3.494
x2-y2-5.040
xy2.320
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.934 -0.312 0.000
y -0.312 4.582 0.000
z 0.000 0.000 3.061


<r2> (average value of r2) Å2
<r2> 45.447
(<r2>)1/2 6.741