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	hartrees
Energy at 0K	-207.807725
Energy at 298.15K
HF Energy	-207.559665
Nuclear repulsion energy	104.695131

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'	3280	3280	0.32	56.41	0.68	0.81
2	A'	3189	3189	4.59	166.29	0.15	0.26
3	A'	3173	3173	2.01	19.85	0.38	0.55
4	A'	1673	1673	1.95	40.25	0.13	0.23
5	A'	1519	1519	95.14	53.00	0.36	0.53
6	A'	1427	1427	24.32	24.55	0.37	0.54
7	A'	1293	1293	1.42	8.27	0.31	0.48
8	A'	1151	1151	76.14	29.01	0.44	0.61
9	A'	901	901	30.78	0.63	0.65	0.79
10	A'	614	614	1.27	7.95	0.19	0.32
11	A'	352	352	1.38	0.65	0.67	0.80
12	A"	1011	1011	48.39	0.15	0.75	0.86
13	A"	1010	1010	6.55	3.30	0.75	0.86
14	A"	691	691	1.03	2.23	0.75	0.86
15	A"	178	178	0.06	0.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.204	1.220
C2	0.000	0.647
N3	-0.041	-0.775
O4	-1.174	-1.229
H5	2.088	0.599
H6	1.323	2.292
H7	-0.949	1.170

	C1	C2	N3	O4	H5	H6	H7
C1		1.3329	2.3513	3.4136	1.0805	1.0789	2.1534
C2	1.3329		1.4227	2.2137	2.0886	2.1110	1.0836
N3	2.3513	1.4227		1.2207	2.5341	3.3567	2.1464
O4	3.4136	2.2137	1.2207		3.7397	4.3171	2.4100
H5	1.0805	2.0886	2.5341	3.7397		1.8577	3.0904
H6	1.0789	2.1110	3.3567	4.3171	1.8577		2.5343
H7	2.1534	1.0836	2.1464	2.4100	3.0904	2.5343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.103	C1	C2	H7	125.711
C2	C1	H5	119.495	C2	C1	H6	121.807
C2	N3	O4	113.525	N3	C2	H7	117.186
H5	C1	H6	118.698

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.145
2	C	-0.027
3	N	0.068
4	O	-0.234
5	H	0.116
6	H	0.122
7	H	0.099

	x	y	z	Total
	1.352	2.900	0.000	3.199
CHELPG
AIM
ESP

	x	y	z
x	6.924	2.155	0.001
y	2.155	6.588	0.001
z	0.001	0.001	3.274

<r²>	76.104
(<r²>)^1/2	8.724

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)