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	hartrees
Energy at 0K	-207.765760
Energy at 298.15K
HF Energy	-207.527416
Nuclear repulsion energy	104.483543

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'	3279	3279	0.96	61.00	0.69	0.82
2	A'	3186	3186	4.98	162.74	0.19	0.31
3	A'	3170	3170	2.94	18.19	0.47	0.64
4	A'	1674	1674	1.83	30.77	0.15	0.26
5	A'	1538	1538	85.56	42.97	0.37	0.54
6	A'	1421	1421	22.32	20.05	0.44	0.61
7	A'	1286	1286	2.11	7.75	0.43	0.60
8	A'	1151	1151	68.72	26.40	0.42	0.59
9	A'	899	899	29.26	0.40	0.73	0.85
10	A'	616	616	1.31	7.32	0.25	0.41
11	A'	350	350	1.69	0.69	0.75	0.86
12	A"	1012	1012	35.62	0.43	0.75	0.86
13	A"	995	995	21.12	2.35	0.75	0.86
14	A"	688	688	1.10	5.28	0.75	0.86
15	A"	178	178	0.05	1.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.206	1.222
C2	0.000	0.649
N3	-0.041	-0.779
O4	-1.177	-1.229
H5	2.090	0.594
H6	1.332	2.296
H7	-0.953	1.171

	C1	C2	N3	O4	H5	H6	H7
C1		1.3356	2.3578	3.4188	1.0833	1.0817	2.1600
C2	1.3356		1.4282	2.2163	2.0902	2.1185	1.0865
N3	2.3578	1.4282		1.2218	2.5349	3.3677	2.1520
O4	3.4188	2.2163	1.2218		3.7411	4.3270	2.4101
H5	1.0833	2.0902	2.5349	3.7411		1.8630	3.0966
H6	1.0817	2.1185	3.3677	4.3270	1.8630		2.5471
H7	2.1600	1.0865	2.1520	2.4101	3.0966	2.5471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.063	C1	C2	H7	125.891
C2	C1	H5	119.196	C2	C1	H6	122.066
C2	N3	O4	113.283	N3	C2	H7	117.046
H5	C1	H6	118.739

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/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	-0.159
2	C	-0.034
3	N	0.011
4	O	-0.202
5	H	0.136
6	H	0.136
7	H	0.111

	x	y	z	Total
	1.301	2.777	0.000	3.067
CHELPG
AIM
ESP

	x	y	z
x	6.533	2.063	0.000
y	2.063	6.008	0.001
z	0.000	0.001	2.379

<r²>	76.227
(<r²>)^1/2	8.731

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)