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	hartrees
Energy at 0K	-206.480777
Energy at 298.15K
HF Energy	-206.480777
Nuclear repulsion energy	101.787925

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'	3197	3168	1.21	59.23	0.66	0.79
2	A'	3108	3079	4.50	146.06	0.17	0.29
3	A'	3092	3064	3.02	17.79	0.52	0.68
4	A'	1619	1604	2.72	19.98	0.14	0.25
5	A'	1411	1398	14.82	16.33	0.38	0.55
6	A'	1258	1247	21.30	13.27	0.29	0.45
7	A'	1243	1232	5.59	11.95	0.37	0.54
8	A'	1070	1060	36.14	21.99	0.51	0.67
9	A'	811	804	50.63	0.76	0.65	0.79
10	A'	573	568	0.58	8.12	0.30	0.46
11	A'	315	312	0.96	0.45	0.66	0.79
12	A"	992	983	37.24	0.24	0.75	0.86
13	A"	976	967	36.45	1.19	0.75	0.86
14	A"	644	638	1.63	8.84	0.75	0.86
15	A"	184	182	0.35	1.63	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.189	1.281
C2	0.000	0.652
N3	0.013	-0.810
O4	-1.203	-1.266
H5	2.107	0.686
H6	1.274	2.370
H7	-0.980	1.142

	C1	C2	N3	O4	H5	H6	H7
C1		1.3448	2.3985	3.4939	1.0944	1.0920	2.1725
C2	1.3448		1.4616	2.2640	2.1073	2.1388	1.0955
N3	2.3985	1.4616		1.2989	2.5733	3.4203	2.1899
O4	3.4939	2.2640	1.2989		3.8428	4.3995	2.4188
H5	1.0944	2.1073	2.5733	3.8428		1.8784	3.1201
H6	1.0920	2.1388	3.4203	4.3995	1.8784		2.5663
H7	2.1725	1.0955	2.1899	2.4188	3.1201	2.5663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.384	C1	C2	H7	125.504
C2	C1	H5	119.168	C2	C1	H6	122.396
C2	N3	O4	110.061	N3	C2	H7	117.112
H5	C1	H6	118.436

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.369
2	C	-0.041
3	N	-0.053
4	O	-0.241
5	H	0.242
6	H	0.230
7	H	0.231

	x	y	z	Total
	1.227	2.867	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	5.950	2.192	0.000
y	2.192	5.737	0.000
z	0.000	0.000	1.477

<r²>	78.556
(<r²>)^1/2	8.863

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)