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	hartrees
Energy at 0K	-207.369887
Energy at 298.15K
HF Energy	-206.707050
Nuclear repulsion energy	103.702205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3161	1.30
2	A'	3201	3084	3.99
3	A'	3173	3057	1.30
4	A'	1689	1627	1.63
5	A'	1605	1546	82.45
6	A'	1420	1368	12.33
7	A'	1282	1235	1.43
8	A'	1153	1111	55.61
9	A'	894	862	21.89
10	A'	607	585	0.78
11	A'	347	334	1.35
12	A"	993	957	51.56
13	A"	971	935	3.41
14	A"	669	644	1.49
15	A"	166	160	0.02

Atom	x (Å)	y (Å)
C1	1.220	1.228
C2	0.000	0.654
N3	-0.046	-0.792
O4	-1.187	-1.231
H5	2.117	0.602
H6	1.340	2.315
H7	-0.960	1.183

	C1	C2	N3	O4	H5	H6	H7
C1		1.3487	2.3850	3.4414	1.0944	1.0931	2.1812
C2	1.3487		1.4474	2.2277	2.1181	2.1339	1.0964
N3	2.3850	1.4474		1.2220	2.5740	3.4026	2.1768
O4	3.4414	2.2277	1.2220		3.7785	4.3542	2.4247
H5	1.0944	2.1181	2.5740	3.7785		1.8815	3.1323
H6	1.0931	2.1339	3.4026	4.3542	1.8815		2.5638
H7	2.1812	1.0964	2.1768	2.4247	3.1323	2.5638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.031	C1	C2	H7	125.962
C2	C1	H5	119.861	C2	C1	H6	121.482
C2	N3	O4	112.869	N3	C2	H7	117.007
H5	C1	H6	118.657

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

	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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All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)