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	hartrees
Energy at 0K	-207.697095
Energy at 298.15K
HF Energy	-207.489220
Nuclear repulsion energy	104.140937

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'	3297	3159	0.43	63.97	0.70	0.82
2	A'	3195	3062	4.21	168.27	0.17	0.29
3	A'	3178	3045	2.57	17.81	0.48	0.64
4	A'	1684	1613	1.61	29.45	0.15	0.27
5	A'	1548	1483	80.11	41.59	0.35	0.51
6	A'	1405	1346	20.72	19.33	0.44	0.61
7	A'	1274	1221	2.97	6.84	0.56	0.72
8	A'	1146	1098	63.84	23.40	0.46	0.63
9	A'	896	859	25.23	0.21	0.52	0.68
10	A'	612	586	1.39	7.12	0.26	0.41
11	A'	343	328	1.67	0.58	0.75	0.86
12	A"	1010	968	31.02	0.30	0.75	0.86
13	A"	993	951	12.89	2.17	0.75	0.86
14	A"	687	658	0.76	7.38	0.75	0.86
15	A"	181	174	0.02	1.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.211	1.226
C2	0.000	0.647
N3	-0.041	-0.784
O4	-1.182	-1.228
H5	2.101	0.594
H6	1.333	2.309
H7	-0.959	1.175

	C1	C2	N3	O4	H5	H6	H7
C1		1.3417	2.3671	3.4272	1.0919	1.0904	2.1706
C2	1.3417		1.4314	2.2167	2.1016	2.1305	1.0953
N3	2.3671	1.4314		1.2247	2.5463	3.3842	2.1639
O4	3.4272	2.2167	1.2247		3.7544	4.3402	2.4141
H5	1.0919	2.1016	2.5463	3.7544		1.8798	3.1152
H6	1.0904	2.1305	3.3842	4.3402	1.8798		2.5573
H7	2.1706	1.0953	2.1639	2.4141	3.1152	2.5573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.175	C1	C2	H7	125.609
C2	C1	H5	119.081	C2	C1	H6	121.982
C2	N3	O4	112.917	N3	C2	H7	117.216
H5	C1	H6	118.937

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/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
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Number	Element	Mulliken
1	C	0.038
2	C	0.014
3	N	0.003
4	O	-0.175
5	H	0.052
6	H	0.058
7	H	0.011

	x	y	z	Total
	1.257	2.627	0.000	2.912
CHELPG
AIM
ESP

	x	y	z
x	6.428	2.035	0.000
y	2.035	5.897	0.000
z	0.000	0.000	2.141

<r²>	76.474
(<r²>)^1/2	8.745

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)