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	hartrees
Energy at 0K	-207.657580
Energy at 298.15K
HF Energy	-207.657580
Nuclear repulsion energy	103.850853

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'	3196	3163	0.79	59.78	0.68	0.81
2	A'	3098	3066	2.51	145.42	0.12	0.22
3	A'	3073	3042	9.07	36.89	0.55	0.71
4	A'	1627	1610	1.43	15.10	0.12	0.21
5	A'	1519	1503	98.10	39.75	0.28	0.44
6	A'	1361	1347	21.85	16.92	0.40	0.57
7	A'	1231	1219	2.09	6.54	0.55	0.71
8	A'	1098	1087	64.90	17.03	0.51	0.67
9	A'	851	842	30.97	0.47	0.18	0.31
10	A'	592	586	0.76	8.49	0.23	0.38
11	A'	324	320	1.13	0.90	0.65	0.79
12	A"	982	972	21.72	0.20	0.75	0.86
13	A"	959	949	18.05	0.64	0.75	0.86
14	A"	651	644	0.17	5.37	0.75	0.86
15	A"	175	173	0.11	1.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.214	1.227
C2	0.000	0.650
N3	-0.041	-0.784
O4	-1.186	-1.233
H5	2.103	0.591
H6	1.349	2.310
H7	-0.962	1.180

	C1	C2	N3	O4	H5	H6	H7
C1		1.3438	2.3698	3.4364	1.0937	1.0916	2.1758
C2	1.3438		1.4346	2.2255	2.1043	2.1387	1.0978
N3	2.3698	1.4346		1.2304	2.5468	3.3914	2.1690
O4	3.4364	2.2255	1.2304		3.7612	4.3562	2.4232
H5	1.0937	2.1043	2.5468	3.7612		1.8777	3.1212
H6	1.0916	2.1387	3.3914	4.3562	1.8777		2.5719
H7	2.1758	1.0978	2.1690	2.4232	3.1212	2.5719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.030	C1	C2	H7	125.738
C2	C1	H5	119.026	C2	C1	H6	122.512
C2	N3	O4	113.025	N3	C2	H7	117.231
H5	C1	H6	118.462

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.298
2	C	0.092
3	N	-0.001
4	O	-0.223
5	H	0.155
6	H	0.155
7	H	0.120

	x	y	z	Total
	1.276	2.747	0.000	3.029
CHELPG
AIM
ESP

	x	y	z
x	6.504	2.060	0.000
y	2.060	6.377	0.000
z	0.000	0.000	2.510

<r²>	76.513
(<r²>)^1/2	8.747

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)