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	hartrees
Energy at 0K	-207.720664
Energy at 298.15K
HF Energy	-207.720664
Nuclear repulsion energy	105.202079

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'	3267	3141	0.17	57.75	0.67	0.80
2	A'	3175	3053	4.06	175.02	0.12	0.22
3	A'	3159	3037	2.64	17.75	0.62	0.76
4	A'	1699	1634	8.44	27.70	0.04	0.08
5	A'	1630	1567	140.75	96.91	0.37	0.54
6	A'	1411	1356	26.20	20.62	0.38	0.55
7	A'	1283	1234	2.73	7.84	0.25	0.40
8	A'	1154	1109	78.36	26.70	0.39	0.56
9	A'	899	865	28.73	0.32	0.60	0.75
10	A'	620	596	1.51	9.67	0.10	0.19
11	A'	349	336	1.03	0.77	0.67	0.80
12	A"	1016	977	9.78	3.69	0.75	0.86
13	A"	1005	967	46.67	0.23	0.75	0.86
14	A"	687	661	1.09	0.64	0.75	0.86
15	A"	178	171	0.10	0.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.205	1.207
C2	0.000	0.648
N3	-0.051	-0.771
O4	-1.169	-1.220
H5	2.085	0.574
H6	1.339	2.280
H7	-0.947	1.180

	C1	C2	N3	O4	H5	H6	H7
C1		1.3287	2.3430	3.3953	1.0837	1.0818	2.1531
C2	1.3287		1.4198	2.2038	2.0867	2.1110	1.0868
N3	2.3430	1.4198		1.2051	2.5245	3.3527	2.1474
O4	3.3953	2.2038	1.2051		3.7164	4.3060	2.4107
H5	1.0837	2.0867	2.5245	3.7164		1.8624	3.0928
H6	1.0818	2.1110	3.3527	4.3060	1.8624		2.5369
H7	2.1531	1.0868	2.1474	2.4107	3.0928	2.5369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.926	C1	C2	H7	125.797
C2	C1	H5	119.419	C2	C1	H6	121.941
C2	N3	O4	113.942	N3	C2	H7	117.277
H5	C1	H6	118.640

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBE1PBE/aug-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	-0.710
2	C	-0.154
3	N	-0.046
4	O	-0.389
5	H	0.408
6	H	0.344
7	H	0.546

	x	y	z	Total
	1.422	2.932	0.000	3.259
CHELPG
AIM
ESP

	x	y	z
x	7.370	2.029	0.000
y	2.029	7.047	0.000
z	0.000	0.000	3.854

<r²>	75.513
(<r²>)^1/2	8.690

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)