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	hartrees
Energy at 0K	-207.689690
Energy at 298.15K
HF Energy	-207.689690
Nuclear repulsion energy	105.068247

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'	3277	3141	1.69	59.26	0.69	0.82
2	A'	3184	3052	5.96	160.09	0.19	0.32
3	A'	3167	3036	6.21	17.09	0.67	0.80
4	A'	1712	1641	10.05	14.00	0.07	0.14
5	A'	1652	1584	124.83	75.53	0.34	0.50
6	A'	1419	1360	25.15	17.29	0.47	0.64
7	A'	1290	1237	2.22	7.53	0.45	0.62
8	A'	1164	1115	70.97	24.41	0.41	0.59
9	A'	905	868	29.21	0.23	0.62	0.77
10	A'	625	599	1.84	7.42	0.25	0.40
11	A'	349	334	1.59	0.88	0.75	0.85
12	A"	1011	969	36.96	0.45	0.75	0.86
13	A"	1002	960	26.57	2.71	0.75	0.86
14	A"	688	659	1.39	5.56	0.75	0.86
15	A"	181	174	0.10	1.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.205	1.211
C2	0.000	0.646
N3	-0.049	-0.776
O4	-1.170	-1.219
H5	2.088	0.580
H6	1.340	2.287
H7	-0.952	1.174

	C1	C2	N3	O4	H5	H6	H7
C1		1.3311	2.3495	3.3986	1.0856	1.0839	2.1577
C2	1.3311		1.4223	2.2020	2.0892	2.1184	1.0889
N3	2.3495	1.4223		1.2062	2.5307	3.3625	2.1485
O4	3.3986	2.2020	1.2062		3.7225	4.3120	2.4029
H5	1.0856	2.0892	2.5307	3.7225		1.8636	3.0979
H6	1.0839	2.1184	3.3625	4.3120	1.8636		2.5480
H7	2.1577	1.0889	2.1485	2.4029	3.0979	2.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.111	C1	C2	H7	125.859
C2	C1	H5	119.303	C2	C1	H6	122.282
C2	N3	O4	113.549	N3	C2	H7	117.030
H5	C1	H6	118.415

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBE1PBE/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	-0.411
2	C	-0.106
3	N	0.010
4	O	-0.211
5	H	0.250
6	H	0.248
7	H	0.219

	x	y	z	Total
	1.380	2.844	0.000	3.162
CHELPG
AIM
ESP

	x	y	z
x	6.575	2.078	0.000
y	2.078	5.987	0.000
z	0.000	0.000	2.336

<r²>	75.514
(<r²>)^1/2	8.690

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)