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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Molecule problem. Defaulted to H₂CO
You are here: Calculated > Energy > Optimized > Energy

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	²A^"
1	2	no	CS trans	²A^"

	hartrees
Energy at 0K	-132.938938
Energy at 298.15K	-132.943163
HF Energy	-132.491678
Nuclear repulsion energy	65.259516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3352	0.14
2	A'	3341	3164	2.38
3	A'	3218	3048	4.50
4	A'	3114	2949	45.90
5	A'	1542	1461	22.72
6	A'	1493	1414	14.10
7	A'	1408	1333	19.75
8	A'	1267	1200	26.34
9	A'	1066	1010	10.79
10	A'	1025	971	6.47
11	A'	506	479	15.37
12	A"	1147	1086	0.54
13	A"	808	765	0.12
14	A"	730	691	141.43
15	A"	532	504	3.22

Atom	x (Å)	y (Å)
C1	0.000	0.417
C2	1.140	-0.403
N3	-1.181	-0.106
H4	0.166	1.500
H5	2.140	0.009
H6	1.008	-1.477
H7	-1.888	0.627

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	C1	C2	N3	H4	H5	H6	H7
C1		1.4048	1.2916	1.0958	2.1780	2.1459	1.8992
C2	1.4048		2.3402	2.1385	1.0813	1.0819	3.1983
N3	1.2916	2.3402		2.0961	3.3225	2.5832	1.0181
H4	1.0958	2.1385	2.0961		2.4734	3.0943	2.2315
H5	2.1780	1.0813	3.3225	2.4734		1.8682	4.0742
H6	2.1459	1.0819	2.5832	3.0943	1.8682		3.5795
H7	1.8992	3.1983	1.0181	2.2315	4.0742	3.5795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.810	C1	C2	H6	118.729
C1	N3	H7	110.068	C2	C1	N3	120.373
C2	C1	H4	117.031	N3	C1	H4	122.596
H5	C2	H6	119.461

	hartrees
Energy at 0K	-132.937720
Energy at 298.15K	-132.941930
HF Energy	-132.490839
Nuclear repulsion energy	65.217720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3298	6.58
2	A'	3321	3146	5.48
3	A'	3204	3034	3.73
4	A'	3180	3012	21.11
5	A'	1537	1456	9.55
6	A'	1475	1397	2.09
7	A'	1412	1337	27.11
8	A'	1258	1191	45.17
9	A'	1086	1028	28.59
10	A'	1011	958	0.06
11	A'	507	481	8.94
12	A"	1163	1102	64.11
13	A"	830	786	80.28
14	A"	715	677	0.44
15	A"	507	480	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.447
C2	1.118	-0.405
N3	-1.244	0.092
H4	0.188	1.522
H5	2.126	-0.012
H6	0.993	-1.482
H7	-1.306	-0.928

	C1	C2	N3	H4	H5	H6	H7
C1		1.4055	1.2935	1.0908	2.1745	2.1694	1.8967
C2	1.4055		2.4134	2.1388	1.0818	1.0841	2.4799
N3	1.2935	2.4134		2.0234	3.3710	2.7351	1.0222
H4	1.0908	2.1388	2.0234		2.4704	3.1091	2.8696
H5	2.1745	1.0818	3.3710	2.4704		1.8558	3.5521
H6	2.1694	1.0841	2.7351	3.1091	1.8558		2.3650
H7	1.8967	2.4799	1.0222	2.8696	3.5521	2.3650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.371	C1	C2	H6	120.699
C1	N3	H7	109.425	C2	C1	N3	126.765
C2	C1	H4	117.367	N3	C1	H4	115.868
H5	C2	H6	117.929

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)