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	hartrees
Energy at 0K	-207.643887
Energy at 298.15K
HF Energy	-207.643887
Nuclear repulsion energy	103.588722

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'	3206	3153	1.50	63.86	0.68	0.81
2	A'	3112	3061	2.62	140.74	0.12	0.22
3	A'	3085	3034	11.45	45.42	0.48	0.65
4	A'	1640	1613	1.02	16.33	0.13	0.24
5	A'	1521	1496	97.69	35.63	0.30	0.46
6	A'	1380	1357	22.23	18.56	0.39	0.56
7	A'	1249	1228	1.32	7.40	0.55	0.71
8	A'	1110	1092	65.47	17.76	0.51	0.68
9	A'	861	847	31.65	0.35	0.34	0.50
10	A'	593	583	1.08	8.51	0.27	0.42
11	A'	329	323	1.21	0.84	0.68	0.81
12	A"	980	963	29.76	0.15	0.75	0.86
13	A"	953	937	20.20	0.73	0.75	0.86
14	A"	649	638	0.32	7.60	0.75	0.86
15	A"	175	172	0.16	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.218	1.227
C2	0.000	0.650
N3	-0.039	-0.784
O4	-1.192	-1.234
H5	2.110	0.592
H6	1.352	2.312
H7	-0.961	1.185

	C1	C2	N3	O4	H5	H6	H7
C1		1.3478	2.3716	3.4444	1.0951	1.0932	2.1794
C2	1.3478		1.4346	2.2293	2.1111	2.1421	1.0993
N3	2.3716	1.4346		1.2373	2.5521	3.3940	2.1735
O4	3.4444	2.2293	1.2373		3.7732	4.3637	2.4293
H5	1.0951	2.1111	2.5521	3.7732		1.8800	3.1277
H6	1.0932	2.1421	3.3940	4.3637	1.8800		2.5726
H7	2.1794	1.0993	2.1735	2.4293	3.1277	2.5726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.902	C1	C2	H7	125.584
C2	C1	H5	119.214	C2	C1	H6	122.348
C2	N3	O4	112.886	N3	C2	H7	117.514
H5	C1	H6	118.437

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.322
2	C	0.051
3	N	-0.009
4	O	-0.262
5	H	0.193
6	H	0.186
7	H	0.163

	x	y	z	Total
	1.363	2.850	0.000	3.159
CHELPG
AIM
ESP

	x	y	z
x	6.402	2.137	0.000
y	2.137	6.158	0.000
z	0.000	0.000	1.998

<r²>	76.816
(<r²>)^1/2	8.764

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)