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	hartrees
Energy at 0K	-207.783737
Energy at 298.15K
HF Energy	-207.546416
Nuclear repulsion energy	104.545432

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'	3285	3285	0.49	57.42	0.68	0.81
2	A'	3193	3193	4.71	167.70	0.17	0.29
3	A'	3178	3178	2.02	19.06	0.42	0.59
4	A'	1677	1677	1.98	41.74	0.13	0.23
5	A'	1511	1511	95.77	50.69	0.36	0.53
6	A'	1433	1433	23.45	23.88	0.38	0.55
7	A'	1302	1302	1.09	9.73	0.33	0.50
8	A'	1153	1153	76.96	30.45	0.46	0.63
9	A'	900	900	35.29	0.82	0.75	0.86
10	A'	615	615	1.08	7.84	0.21	0.35
11	A'	355	355	1.49	0.60	0.72	0.84
12	A"	1006	1006	40.07	0.34	0.75	0.86
13	A"	978	978	21.32	2.52	0.75	0.86
14	A"	683	683	1.00	3.64	0.75	0.86
15	A"	171	171	0.08	0.67	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.203	1.222
C2	0.000	0.649
N3	-0.040	-0.776
O4	-1.175	-1.233
H5	2.091	0.604
H6	1.321	2.296
H7	-0.950	1.172

	C1	C2	N3	O4	H5	H6	H7
C1		1.3327	2.3535	3.4177	1.0815	1.0799	2.1539
C2	1.3327		1.4257	2.2182	2.0910	2.1113	1.0847
N3	2.3535	1.4257		1.2234	2.5386	3.3600	2.1503
O4	3.4177	2.2182	1.2234		3.7467	4.3220	2.4148
H5	1.0815	2.0910	2.5386	3.7467		1.8581	3.0933
H6	1.0799	2.1113	3.3600	4.3220	1.8581		2.5344
H7	2.1539	1.0847	2.1503	2.4148	3.0933	2.5344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.092	C1	C2	H7	125.690
C2	C1	H5	119.662	C2	C1	H6	121.774
C2	N3	O4	113.503	N3	C2	H7	117.217
H5	C1	H6	118.565

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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	-0.154
2	C	-0.134
3	N	0.065
4	O	-0.162
5	H	0.134
6	H	0.134
7	H	0.117

	x	y	z	Total
	1.365	2.972	0.000	3.270
CHELPG
AIM
ESP

	x	y	z
x	6.859	2.218	0.001
y	2.218	6.385	0.001
z	0.001	0.001	2.993

<r²>	76.350
(<r²>)^1/2	8.738

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)