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	hartrees
Energy at 0K	-207.695388
Energy at 298.15K
HF Energy	-207.695388
Nuclear repulsion energy	103.917976

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'	3182	3149	2.80	65.72	0.70	0.82
2	A'	3086	3054	3.99	155.89	0.15	0.26
3	A'	3060	3029	16.31	52.79	0.51	0.68
4	A'	1629	1612	1.64	19.51	0.11	0.20
5	A'	1510	1494	107.70	36.46	0.43	0.60
6	A'	1368	1354	26.47	15.81	0.48	0.65
7	A'	1243	1230	2.52	8.06	0.46	0.63
8	A'	1102	1091	67.19	19.84	0.39	0.56
9	A'	857	848	35.65	0.19	0.52	0.69
10	A'	598	591	0.76	9.46	0.25	0.39
11	A'	335	331	1.61	1.26	0.75	0.86
12	A"	973	963	31.37	0.64	0.75	0.86
13	A"	952	942	24.73	1.60	0.75	0.86
14	A"	651	644	0.89	5.99	0.75	0.86
15	A"	177	175	0.15	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.215	1.225
C2	0.000	0.651
N3	-0.043	-0.781
O4	-1.185	-1.234
H5	2.103	0.587
H6	1.352	2.308
H7	-0.961	1.182

	C1	C2	N3	O4	H5	H6	H7
C1		1.3434	2.3673	3.4358	1.0936	1.0914	2.1762
C2	1.3434		1.4325	2.2266	2.1039	2.1382	1.0980
N3	2.3673	1.4325		1.2287	2.5445	3.3888	2.1670
O4	3.4358	2.2266	1.2287		3.7583	4.3565	2.4266
H5	1.0936	2.1039	2.5445	3.7583		1.8776	3.1212
H6	1.0914	2.1382	3.3888	4.3565	1.8776		2.5722
H7	2.1762	1.0980	2.1670	2.4266	3.1212	2.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.000	C1	C2	H7	125.792
C2	C1	H5	119.021	C2	C1	H6	122.501
C2	N3	O4	113.366	N3	C2	H7	117.208
H5	C1	H6	118.478

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.388
2	C	-0.081
3	N	-0.006
4	O	-0.191
5	H	0.234
6	H	0.236
7	H	0.196

	x	y	z	Total
	1.378	2.847	0.000	3.163
CHELPG
AIM
ESP

	x	y	z
x	6.802	2.081	0.000
y	2.081	6.401	0.000
z	0.000	0.000	2.358

<r²>	76.812
(<r²>)^1/2	8.764

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)