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	hartrees
Energy at 0K	-207.680604
Energy at 298.15K
HF Energy	-207.680604
Nuclear repulsion energy	103.591361

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'	3198	3198	0.65	66.50	0.68	0.81
2	A'	3091	3091	3.23	189.68	0.09	0.17
3	A'	3069	3069	9.12	43.63	0.55	0.71
4	A'	1619	1619	1.56	34.42	0.07	0.13
5	A'	1499	1499	129.11	57.30	0.52	0.69
6	A'	1353	1353	27.23	19.29	0.41	0.58
7	A'	1231	1231	3.55	8.14	0.25	0.40
8	A'	1098	1098	77.62	21.42	0.34	0.50
9	A'	857	857	30.57	0.41	0.58	0.74
10	A'	593	593	0.96	13.24	0.10	0.18
11	A'	334	334	0.82	1.13	0.73	0.84
12	A"	986	986	17.30	2.34	0.75	0.86
13	A"	967	967	33.90	0.46	0.75	0.86
14	A"	649	649	0.57	0.64	0.75	0.86
15	A"	178	178	0.12	0.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.225	1.221
C2	0.000	0.653
N3	-0.047	-0.778
O4	-1.193	-1.235
H5	2.116	0.579
H6	1.360	2.309
H7	-0.960	1.195

	C1	C2	N3	O4	H5	H6	H7
C1		1.3505	2.3695	3.4468	1.0981	1.0960	2.1858
C2	1.3505		1.4322	2.2336	2.1175	2.1426	1.1026
N3	2.3695	1.4322		1.2338	2.5535	3.3924	2.1744
O4	3.4468	2.2336	1.2338		3.7737	4.3677	2.4413
H5	1.0981	2.1175	2.5535	3.7737		1.8876	3.1376
H6	1.0960	2.1426	3.3924	4.3677	1.8876		2.5740
H7	2.1858	1.1026	2.1744	2.4413	3.1376	2.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.726	C1	C2	H7	125.714
C2	C1	H5	119.366	C2	C1	H6	121.930
C2	N3	O4	113.611	N3	C2	H7	117.560
H5	C1	H6	118.704

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBE/daug-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	0.337
2	C	2.154
3	N	0.184
4	O	-0.312
5	H	-0.750
6	H	-0.790
7	H	-0.823

	x	y	z	Total
	1.496	3.037	0.000	3.386
CHELPG
AIM
ESP

	x	y	z
x	7.913	2.083	0.000
y	2.083	7.723	0.000
z	0.000	0.000	4.060

<r²>	77.451
(<r²>)^1/2	8.801

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)