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	hartrees
Energy at 0K	-207.724146
Energy at 298.15K
HF Energy	-207.505637
Nuclear repulsion energy	104.027243

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'	3292	3167	0.34	59.32	0.68	0.81
2	A'	3194	3073	4.58	168.38	0.14	0.24
3	A'	3178	3058	1.51	26.94	0.23	0.37
4	A'	1666	1603	2.12	51.72	0.12	0.21
5	A'	1512	1455	107.19	66.76	0.41	0.58
6	A'	1412	1359	25.89	26.60	0.37	0.54
7	A'	1281	1232	2.65	8.32	0.23	0.37
8	A'	1149	1105	81.62	30.29	0.42	0.59
9	A'	899	865	28.15	0.46	0.56	0.72
10	A'	610	587	1.35	9.83	0.11	0.20
11	A'	349	336	1.11	0.70	0.65	0.79
12	A"	1010	971	38.20	3.18	0.75	0.86
13	A"	987	950	17.16	0.82	0.75	0.86
14	A"	680	655	1.02	0.56	0.75	0.86
15	A"	181	174	0.07	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.218	1.220
C2	0.000	0.650
N3	-0.044	-0.777
O4	-1.187	-1.231
H5	2.106	0.588
H6	1.342	2.301
H7	-0.955	1.181

	C1	C2	N3	O4	H5	H6	H7
C1		1.3445	2.3621	3.4331	1.0900	1.0885	2.1733
C2	1.3445		1.4279	2.2236	2.1072	2.1282	1.0932
N3	2.3621	1.4279		1.2298	2.5471	3.3762	2.1605
O4	3.4331	2.2236	1.2298		3.7622	4.3440	2.4230
H5	1.0900	2.1072	2.5471	3.7622		1.8752	3.1184
H6	1.0885	2.1282	3.3762	4.3440	1.8752		2.5561
H7	2.1733	1.0932	2.1605	2.4230	3.1184	2.5561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.833	C1	C2	H7	125.826
C2	C1	H5	119.527	C2	C1	H6	121.665
C2	N3	O4	113.372	N3	C2	H7	117.342
H5	C1	H6	118.808

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	0.638
2	C	1.012
3	N	-0.064
4	O	-0.525
5	H	-0.331
6	H	-0.359
7	H	-0.371

	x	y	z	Total
	1.435	2.988	0.000	3.315
CHELPG
AIM
ESP

	x	y	z
x	7.464	2.152	0.001
y	2.152	7.203	0.002
z	0.001	0.002	3.867

<r²>	77.006
(<r²>)^1/2	8.775

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)