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	hartrees
Energy at 0K	-207.958216
Energy at 298.15K
HF Energy	-207.958216
Nuclear repulsion energy	104.689422

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'	3251	3132	0.58	59.99	0.68	0.81
2	A'	3161	3045	4.02	173.10	0.15	0.26
3	A'	3145	3030	4.86	23.22	0.72	0.84
4	A'	1679	1617	1.56	34.06	0.10	0.18
5	A'	1575	1517	137.85	68.17	0.36	0.53
6	A'	1421	1369	23.85	21.57	0.39	0.56
7	A'	1293	1246	1.09	9.74	0.35	0.52
8	A'	1143	1101	75.89	27.43	0.45	0.62
9	A'	890	858	39.06	0.67	0.75	0.86
10	A'	616	593	1.17	8.36	0.21	0.34
11	A'	355	342	1.47	0.84	0.71	0.83
12	A"	1016	979	18.24	2.78	0.75	0.86
13	A"	1007	970	42.46	0.33	0.75	0.86
14	A"	685	660	0.96	3.67	0.75	0.86
15	A"	181	175	0.09	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.202	1.222
C2	0.000	0.649
N3	-0.045	-0.776
O4	-1.170	-1.234
H5	2.092	0.605
H6	1.322	2.297
H7	-0.951	1.176

	C1	C2	N3	O4	H5	H6	H7
C1		1.3317	2.3558	3.4149	1.0834	1.0817	2.1532
C2	1.3317		1.4263	2.2172	2.0929	2.1130	1.0869
N3	2.3558	1.4263		1.2149	2.5450	3.3641	2.1524
O4	3.4149	2.2172	1.2149		3.7454	4.3224	2.4201
H5	1.0834	2.0929	2.5450	3.7454		1.8593	3.0962
H6	1.0817	2.1130	3.3641	4.3224	1.8593		2.5344
H7	2.1532	1.0869	2.1524	2.4201	3.0962	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.293	C1	C2	H7	125.512
C2	C1	H5	119.780	C2	C1	H6	121.868
C2	N3	O4	113.927	N3	C2	H7	117.195
H5	C1	H6	118.352

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B3LYPultrafine/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	-0.169
2	C	-0.121
3	N	0.053
4	O	-0.167
5	H	0.141
6	H	0.141
7	H	0.122

	x	y	z	Total
	1.452	3.054	0.000	3.381
CHELPG
AIM
ESP

	x	y	z
x	6.988	2.266	0.000
y	2.266	6.505	0.000
z	0.000	0.000	3.009

<r²>	76.272
(<r²>)^1/2	8.733

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)