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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-133.174547
Energy at 298.15K-133.178658
HF Energy-133.174547
Nuclear repulsion energy64.649773
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 PBEPBEultrafine/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' 3353 3330 0.46      
2 A' 3189 3167 4.19      
3 A' 3082 3061 3.31      
4 A' 2954 2933 54.87      
5 A' 1474 1463 5.60      
6 A' 1416 1406 3.17      
7 A' 1315 1306 37.95      
8 A' 1230 1221 4.61      
9 A' 1094 1086 24.72      
10 A' 963 956 12.42      
11 A' 472 469 10.66      
12 A" 1013 1006 0.10      
13 A" 803 797 11.41      
14 A" 635 631 89.48      
15 A" 511 507 6.53      

Unscaled Zero Point Vibrational Energy (zpe) 11751.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11670.1 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 PBEPBEultrafine/cc-pVTZ
ABC
2.07847 0.36447 0.31010

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.156 -0.374 0.000
N3 -1.196 -0.140 0.000
H4 0.141 1.511 0.000
H5 2.149 0.073 0.000
H6 1.060 -1.460 0.000
H7 -1.916 0.595 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40071.31901.10362.17652.15531.9248
C21.40072.36362.14141.08871.09003.2219
N31.31902.36362.12433.35172.61391.0296
H41.10362.14142.12432.47063.11022.2518
H52.17651.08873.35172.47061.87974.0991
H62.15531.09002.61393.11021.87973.6174
H71.92483.22191.02962.25184.09913.6174

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.419 C1 C2 H6 119.327
C1 N3 H7 109.463 C2 C1 N3 120.673
C2 C1 H4 117.044 N3 C1 H4 122.283
H5 C2 H6 119.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.037      
2 C -0.170      
3 N -0.212      
4 H 0.054      
5 H 0.121      
6 H 0.113      
7 H 0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.024 1.492 0.000 1.810
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.091 -2.681 0.000
y -2.681 -17.952 0.000
z 0.000 0.000 -20.275
Traceless
 xyz
x 2.022 -2.681 0.000
y -2.681 0.731 0.000
z 0.000 0.000 -2.753
Polar
3z2-r2-5.506
x2-y20.861
xy-2.681
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.137 -0.462 0.000
y -0.462 4.816 0.000
z 0.000 0.000 2.877


<r2> (average value of r2) Å2
<r2> 45.776
(<r2>)1/2 6.766

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-133.173983
Energy at 298.15K-133.178062
HF Energy-133.173983
Nuclear repulsion energy64.654440
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 PBEPBEultrafine/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' 3291 3268 10.94      
2 A' 3167 3145 9.22      
3 A' 3063 3042 5.10      
4 A' 3017 2996 22.34      
5 A' 1449 1439 6.69      
6 A' 1413 1403 3.71      
7 A' 1355 1345 9.55      
8 A' 1218 1209 31.67      
9 A' 1118 1110 34.42      
10 A' 955 949 0.51      
11 A' 474 470 7.69      
12 A" 1043 1035 47.30      
13 A" 806 800 58.18      
14 A" 650 645 7.47      
15 A" 451 448 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 11733.8 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 11652.8 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 PBEPBEultrafine/cc-pVTZ
ABC
1.96011 0.36623 0.30858

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.133 -0.379 0.000
N3 -1.262 0.065 0.000
H4 0.167 1.534 0.000
H5 2.141 0.035 0.000
H6 1.025 -1.466 0.000
H7 -1.295 -0.969 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40191.31841.09922.17982.17011.9187
C21.40192.43512.14271.08991.09202.4979
N31.31842.43512.04883.40252.75161.0344
H41.09922.14272.04882.47803.11972.8980
H52.17981.08993.40252.47801.87053.5791
H62.17011.09202.75163.11971.87052.3721
H71.91872.49791.03442.89803.57912.3721

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.538 C1 C2 H6 120.446
C1 N3 H7 108.676 C2 C1 N3 127.040
C2 C1 H4 117.384 N3 C1 H4 115.576
H5 C2 H6 118.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.041      
2 C -0.199      
3 N -0.219      
4 H 0.116      
5 H 0.113      
6 H 0.106      
7 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.045 -0.988 0.000 2.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.868 1.991 0.000
y 1.991 -16.525 0.000
z 0.000 0.000 -20.263
Traceless
 xyz
x -2.474 1.991 0.000
y 1.991 4.041 0.000
z 0.000 0.000 -1.567
Polar
3z2-r2-3.134
x2-y2-4.343
xy1.991
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.881 -0.206 0.000
y -0.206 4.904 0.000
z 0.000 0.000 2.895


<r2> (average value of r2) Å2
<r2> 45.712
(<r2>)1/2 6.761