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	hartrees
Energy at 0K	-207.726488
Energy at 298.15K
HF Energy	-207.726488
Nuclear repulsion energy	104.066731

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'	3177	3142	0.51	64.47	0.66	0.80
2	A'	3083	3048	2.66	174.87	0.09	0.17
3	A'	3059	3025	9.20	52.12	0.47	0.64
4	A'	1617	1599	1.63	33.38	0.08	0.14
5	A'	1487	1470	122.65	53.99	0.54	0.70
6	A'	1362	1347	27.85	20.14	0.42	0.59
7	A'	1237	1223	2.68	8.61	0.25	0.40
8	A'	1096	1083	77.32	22.85	0.33	0.50
9	A'	855	846	34.98	0.27	0.73	0.84
10	A'	594	588	0.78	12.74	0.10	0.19
11	A'	336	332	0.85	1.10	0.73	0.84
12	A"	970	959	0.00	1.88	0.75	0.86
13	A"	966	955	50.94	1.12	0.75	0.86
14	A"	651	644	0.59	0.56	0.75	0.86
15	A"	173	171	0.12	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.215	1.220
C2	0.000	0.652
N3	-0.045	-0.775
O4	-1.184	-1.235
H5	2.102	0.583
H6	1.348	2.301
H7	-0.956	1.188

	C1	C2	N3	O4	H5	H6	H7
C1		1.3413	2.3599	3.4327	1.0913	1.0890	2.1711
C2	1.3413		1.4283	2.2281	2.1027	2.1295	1.0954
N3	2.3599	1.4283		1.2280	2.5404	3.3768	2.1639
O4	3.4327	2.2281	1.2280		3.7550	4.3490	2.4338
H5	1.0913	2.1027	2.5404	3.7550		1.8755	3.1163
H6	1.0890	2.1295	3.3768	4.3490	1.8755		2.5585
H7	2.1711	1.0954	2.1639	2.4338	3.1163	2.5585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.846	C1	C2	H7	125.700
C2	C1	H5	119.270	C2	C1	H6	122.044
C2	N3	O4	113.815	N3	C2	H7	117.454
H5	C1	H6	118.686

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.643
2	C	-0.102
3	N	-0.052
4	O	-0.376
5	H	0.356
6	H	0.315
7	H	0.501

	x	y	z	Total
	1.465	3.015	0.000	3.352
CHELPG
AIM
ESP

	x	y	z
x	7.786	2.059	0.000
y	2.059	7.612	0.000
z	0.000	0.000	3.992

<r²>	76.887
(<r²>)^1/2	8.769

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)