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	hartrees
Energy at 0K	-207.720206
Energy at 298.15K
HF Energy	-207.720206
Nuclear repulsion energy	103.949200

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'	3184	3148	0.58	63.41	0.67	0.81
2	A'	3087	3052	2.69	169.62	0.13	0.23
3	A'	3064	3029	10.02	54.36	0.47	0.64
4	A'	1622	1604	1.36	27.00	0.09	0.16
5	A'	1493	1475	120.31	44.39	0.40	0.57
6	A'	1365	1350	26.83	17.74	0.42	0.59
7	A'	1243	1229	1.37	8.52	0.39	0.56
8	A'	1096	1083	74.33	20.46	0.44	0.61
9	A'	852	842	39.76	0.18	0.20	0.33
10	A'	595	588	0.57	10.01	0.21	0.35
11	A'	337	333	1.41	1.08	0.72	0.84
12	A"	976	964	19.37	1.01	0.75	0.86
13	A"	969	958	36.62	1.15	0.75	0.86
14	A"	655	647	0.64	3.93	0.75	0.86
15	A"	175	173	0.17	0.73	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.215	1.222
C2	0.000	0.653
N3	-0.045	-0.778
O4	-1.185	-1.236
H5	2.103	0.585
H6	1.350	2.304
H7	-0.956	1.190

	C1	C2	N3	O4	H5	H6	H7
C1		1.3419	2.3636	3.4355	1.0924	1.0901	2.1719
C2	1.3419		1.4319	2.2301	2.1040	2.1320	1.0967
N3	2.3636	1.4319		1.2288	2.5434	3.3823	2.1691
O4	3.4355	2.2301	1.2288		3.7583	4.3535	2.4372
H5	1.0924	2.1040	2.5434	3.7583		1.8766	3.1185
H6	1.0901	2.1320	3.3823	4.3535	1.8766		2.5605
H7	2.1719	1.0967	2.1691	2.4372	3.1185	2.5605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.853	C1	C2	H7	125.609
C2	C1	H5	119.263	C2	C1	H6	122.142
C2	N3	O4	113.678	N3	C2	H7	117.539
H5	C1	H6	118.595

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.161
2	C	-0.131
3	N	0.045
4	O	-0.144
5	H	0.138
6	H	0.143
7	H	0.110

	x	y	z	Total
	1.430	3.034	0.000	3.354
CHELPG
AIM
ESP

	x	y	z
x	7.163	2.248	0.000
y	2.248	6.811	0.000
z	0.000	0.000	3.015

<r²>	76.955
(<r²>)^1/2	8.772

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)