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	hartrees
Energy at 0K	-207.820936
Energy at 298.15K
HF Energy	-207.820936
Nuclear repulsion energy	104.804590

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'	3308	3137	0.89	59.86	0.69	0.81
2	A'	3217	3051	4.53	149.66	0.16	0.27
3	A'	3200	3035	4.22	15.73	0.71	0.83
4	A'	1723	1634	3.99	14.61	0.13	0.23
5	A'	1658	1572	120.57	70.11	0.29	0.45
6	A'	1437	1362	21.83	20.71	0.40	0.57
7	A'	1302	1234	1.28	7.32	0.52	0.68
8	A'	1174	1113	69.36	22.80	0.50	0.67
9	A'	913	866	26.80	0.09	0.44	0.61
10	A'	621	589	2.22	6.95	0.27	0.42
11	A'	345	327	1.33	0.66	0.67	0.80
12	A"	1021	968	41.27	0.09	0.75	0.86
13	A"	1011	959	17.21	1.81	0.75	0.86
14	A"	688	652	0.62	7.86	0.75	0.86
15	A"	181	171	0.09	1.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.207	1.213
C2	0.000	0.644
N3	-0.044	-0.778
O4	-1.176	-1.219
H5	2.093	0.588
H6	1.337	2.289
H7	-0.951	1.174

	C1	C2	N3	O4	H5	H6	H7
C1		1.3342	2.3514	3.4055	1.0852	1.0837	2.1580
C2	1.3342		1.4226	2.2039	2.0942	2.1197	1.0883
N3	2.3514	1.4226		1.2151	2.5365	3.3635	2.1517
O4	3.4055	2.2039	1.2151		3.7359	4.3159	2.4038
H5	1.0852	2.0942	2.5365	3.7359		1.8621	3.1003
H6	1.0837	2.1197	3.3635	4.3159	1.8621		2.5453
H7	2.1580	1.0883	2.1517	2.4038	3.1003	2.5453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.030	C1	C2	H7	125.647
C2	C1	H5	119.549	C2	C1	H6	122.150
C2	N3	O4	113.111	N3	C2	H7	117.323
H5	C1	H6	118.301

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: mPW1PW91/6-31G*

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	-0.361
2	C	0.024
3	N	0.008
4	O	-0.284
5	H	0.214
6	H	0.205
7	H	0.193

	x	y	z	Total
	1.392	2.875	0.000	3.195
CHELPG
AIM
ESP

	x	y	z
x	6.268	2.111	0.000
y	2.111	5.811	0.000
z	0.000	0.000	1.978

<r²>	75.462
(<r²>)^1/2	8.687

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)