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	hartrees
Energy at 0K	-207.721997
Energy at 298.15K
HF Energy	-207.721997
Nuclear repulsion energy	104.075641

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'	3179	3157	0.88	64.51	0.67	0.81
2	A'	3083	3062	2.83	169.06	0.12	0.22
3	A'	3060	3038	10.75	51.54	0.50	0.67
4	A'	1621	1610	1.81	22.63	0.10	0.18
5	A'	1499	1489	109.42	41.69	0.41	0.58
6	A'	1361	1352	25.79	16.56	0.46	0.63
7	A'	1238	1229	2.50	7.52	0.43	0.60
8	A'	1094	1086	70.29	19.76	0.40	0.57
9	A'	852	846	34.18	0.25	0.20	0.34
10	A'	594	590	0.65	9.75	0.22	0.36
11	A'	333	331	1.32	1.15	0.74	0.85
12	A"	975	968	17.13	1.06	0.75	0.86
13	A"	969	962	30.42	1.37	0.75	0.86
14	A"	655	651	0.67	3.99	0.75	0.86
15	A"	174	173	0.09	0.86	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.214	1.221
C2	0.000	0.652
N3	-0.044	-0.777
O4	-1.183	-1.234
H5	2.098	0.581
H6	1.350	2.302
H7	-0.956	1.186

	C1	C2	N3	O4	H5	H6	H7
C1		1.3406	2.3615	3.4312	1.0913	1.0890	2.1706
C2	1.3406		1.4304	2.2266	2.0993	2.1314	1.0954
N3	2.3615	1.4304		1.2272	2.5368	3.3800	2.1653
O4	3.4312	2.2266	1.2272		3.7500	4.3494	2.4307
H5	1.0913	2.0993	2.5368	3.7500		1.8757	3.1138
H6	1.0890	2.1314	3.3800	4.3494	1.8757		2.5621
H7	2.1706	1.0954	2.1653	2.4307	3.1138	2.5621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.875	C1	C2	H7	125.718
C2	C1	H5	119.004	C2	C1	H6	122.295
C2	N3	O4	113.602	N3	C2	H7	117.407
H5	C1	H6	118.700

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.189
2	C	-0.006
3	N	0.044
4	O	-0.180
5	H	0.122
6	H	0.134
7	H	0.075

	x	y	z	Total
	1.372	2.843	0.000	3.157
CHELPG
AIM
ESP

	x	y	z
x	7.089	2.089	0.000
y	2.089	6.803	0.000
z	0.000	0.000	2.963

<r²>	76.649
(<r²>)^1/2	8.755

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)