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	hartrees
Energy at 0K	-207.775416
Energy at 298.15K
HF Energy	-207.775416
Nuclear repulsion energy	103.730663

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'	3211	3184	1.97	71.31	0.70	0.82
2	A'	3105	3079	3.84	170.18	0.13	0.23
3	A'	3078	3051	15.68	51.99	0.51	0.68
4	A'	1635	1621	1.29	19.35	0.11	0.20
5	A'	1526	1513	108.45	37.63	0.37	0.54
6	A'	1361	1349	20.88	16.74	0.46	0.63
7	A'	1237	1227	2.60	7.70	0.58	0.73
8	A'	1094	1084	65.63	18.89	0.45	0.62
9	A'	852	845	35.42	0.19	0.38	0.55
10	A'	594	589	0.43	9.08	0.25	0.41
11	A'	333	330	1.61	1.07	0.75	0.86
12	A"	980	971	26.06	0.42	0.75	0.86
13	A"	962	954	11.40	1.62	0.75	0.86
14	A"	650	645	0.44	7.40	0.75	0.86
15	A"	179	178	0.05	1.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.220	1.225
C2	0.000	0.653
N3	-0.046	-0.785
O4	-1.188	-1.233
H5	2.108	0.581
H6	1.355	2.312
H7	-0.958	1.197

	C1	C2	N3	O4	H5	H6	H7
C1		1.3476	2.3756	3.4411	1.0972	1.0952	2.1783
C2	1.3476		1.4383	2.2289	2.1094	2.1425	1.1018
N3	2.3756	1.4383		1.2264	2.5510	3.3992	2.1812
O4	3.4411	2.2289	1.2264		3.7624	4.3631	2.4409
H5	1.0972	2.1094	2.5510	3.7624		1.8875	3.1275
H6	1.0952	2.1425	3.3992	4.3631	1.8875		2.5683
H7	2.1783	1.1018	2.1812	2.4409	3.1275	2.5683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.981	C1	C2	H7	125.277
C2	C1	H5	118.917	C2	C1	H6	122.241
C2	N3	O4	113.297	N3	C2	H7	117.742
H5	C1	H6	118.842

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B97D3/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	0.062
2	C	0.043
3	N	-0.010
4	O	-0.177
5	H	0.040
6	H	0.048
7	H	-0.008

	x	y	z	Total
	1.353	2.697	0.000	3.017
CHELPG
AIM
ESP

	x	y	z
x	6.685	2.088	0.000
y	2.088	6.266	0.000
z	0.000	0.000	2.172

<r²>	76.853
(<r²>)^1/2	8.767

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)