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	hartrees
Energy at 0K	-207.813060
Energy at 298.15K
HF Energy	-207.813060
Nuclear repulsion energy	104.541785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3163	0.22
2	A'	3173	3062	3.87
3	A'	3154	3044	4.81
4	A'	1699	1639	6.18
5	A'	1631	1574	115.88
6	A'	1386	1338	23.46
7	A'	1262	1218	3.38
8	A'	1140	1100	66.33
9	A'	889	858	26.04
10	A'	612	591	1.62
11	A'	338	326	1.60
12	A"	1003	968	29.85
13	A"	995	961	16.22
14	A"	679	655	0.77
15	A"	182	176	0.04

Atom	x (Å)	y (Å)
C1	1.211	1.217
C2	0.000	0.647
N3	-0.048	-0.780
O4	-1.177	-1.223
H5	2.098	0.579
H6	1.343	2.300
H7	-0.957	1.183

	C1	C2	N3	O4	H5	H6	H7
C1		1.3379	2.3603	3.4139	1.0933	1.0915	2.1678
C2	1.3379		1.4281	2.2100	2.0992	2.1298	1.0970
N3	2.3603	1.4281		1.2131	2.5396	3.3797	2.1638
O4	3.4139	2.2100	1.2131		3.7379	4.3319	2.4168
H5	1.0933	2.0992	2.5396	3.7379		1.8802	3.1144
H6	1.0915	2.1298	3.3797	4.3319	1.8802		2.5567
H7	2.1678	1.0970	2.1638	2.4168	3.1144	2.5567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.114	C1	C2	H7	125.535
C2	C1	H5	119.069	C2	C1	H6	122.164
C2	N3	O4	113.346	N3	C2	H7	117.352
H5	C1	H6	118.767

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B3PW91/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	0.009
2	C	0.011
3	N	-0.005
4	O	-0.182
5	H	0.068
6	H	0.074
7	H	0.025

	x	y	z	Total
	1.342	2.716	0.000	3.029
CHELPG
AIM
ESP

	x	y	z
x	6.521	2.067	0.000
y	2.067	5.959	0.000
z	0.000	0.000	2.162

<r²>	75.914
(<r²>)^1/2	8.713

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)