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	hartrees
Energy at 0K	-207.798450
Energy at 298.15K
HF Energy	-207.549192
Nuclear repulsion energy	104.721314

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'	3274	3274	0.19	56.50	0.67	0.81
2	A'	3183	3183	4.07	162.11	0.13	0.24
3	A'	3167	3167	1.71	19.34	0.42	0.59
4	A'	1668	1668	1.90	47.60	0.11	0.20
5	A'	1521	1521	104.41	63.11	0.41	0.58
6	A'	1425	1425	25.76	26.22	0.38	0.55
7	A'	1293	1293	1.53	9.39	0.23	0.37
8	A'	1153	1153	80.40	31.31	0.41	0.58
9	A'	902	902	30.86	0.65	0.74	0.85
10	A'	615	615	1.23	9.20	0.11	0.20
11	A'	354	354	1.10	0.66	0.67	0.81
12	A"	1012	1012	7.34	4.15	0.75	0.86
13	A"	1007	1007	47.92	0.27	0.75	0.86
14	A"	690	690	1.05	0.57	0.75	0.86
15	A"	181	181	0.08	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.205	1.217
C2	0.000	0.648
N3	-0.043	-0.773
O4	-1.175	-1.229
H5	2.089	0.595
H6	1.328	2.289
H7	-0.949	1.171

	C1	C2	N3	O4	H5	H6	H7
C1		1.3330	2.3490	3.4128	1.0807	1.0791	2.1551
C2	1.3330		1.4213	2.2140	2.0899	2.1110	1.0841
N3	2.3490	1.4213		1.2203	2.5332	3.3547	2.1452
O4	3.4128	2.2140	1.2203		3.7390	4.3171	2.4108
H5	1.0807	2.0899	2.5332	3.7390		1.8575	3.0926
H6	1.0791	2.1110	3.3547	4.3171	1.8575		2.5363
H7	2.1551	1.0841	2.1452	2.4108	3.0926	2.5363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.004	C1	C2	H7	125.840
C2	C1	H5	119.589	C2	C1	H6	121.773
C2	N3	O4	113.667	N3	C2	H7	117.156
H5	C1	H6	118.638

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.314
2	C	0.381
3	N	-0.243
4	O	-0.343
5	H	0.174
6	H	0.175
7	H	0.169

	x	y	z	Total
	1.404	2.968	0.000	3.283
CHELPG
AIM
ESP

	x	y	z
x	7.264	2.091	0.001
y	2.091	7.011	0.002
z	0.001	0.002	3.795

<r²>	76.161
(<r²>)^1/2	8.727

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)