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	hartrees
Energy at 0K	-207.579735
Energy at 298.15K
HF Energy	-207.579735
Nuclear repulsion energy	102.404983

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'	3222	3177	2.20	64.45	0.67	0.80
2	A'	3122	3079	4.48	161.59	0.13	0.23
3	A'	3101	3058	8.28	29.41	0.66	0.80
4	A'	1634	1611	4.04	24.43	0.15	0.27
5	A'	1408	1389	13.48	12.94	0.39	0.57
6	A'	1363	1344	74.84	30.27	0.34	0.50
7	A'	1266	1248	1.76	10.77	0.47	0.64
8	A'	1106	1090	57.67	19.09	0.52	0.68
9	A'	862	850	35.48	0.17	0.44	0.61
10	A'	592	583	2.03	10.37	0.30	0.46
11	A'	329	324	1.42	0.65	0.68	0.81
12	A"	994	980	37.18	0.38	0.75	0.86
13	A"	993	980	29.43	1.28	0.75	0.86
14	A"	655	646	0.44	8.65	0.75	0.86
15	A"	190	187	0.30	1.14	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.216	1.249
C2	0.000	0.659
N3	-0.023	-0.783
O4	-1.203	-1.264
H5	2.116	0.627
H6	1.338	2.335
H7	-0.963	1.185

	C1	C2	N3	O4	H5	H6	H7
C1		1.3514	2.3807	3.4881	1.0944	1.0922	2.1797
C2	1.3514		1.4428	2.2685	2.1160	2.1441	1.0973
N3	2.3807	1.4428		1.2735	2.5622	3.4023	2.1813
O4	3.4881	2.2685	1.2735		3.8194	4.4054	2.4612
H5	1.0944	2.1160	2.5622	3.8194		1.8767	3.1290
H6	1.0922	2.1441	3.4023	4.4054	1.8767		2.5720
H7	2.1797	1.0973	2.1813	2.4612	3.1290	2.5720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.828	C1	C2	H7	125.460
C2	C1	H5	119.432	C2	C1	H6	122.317
C2	N3	O4	113.122	N3	C2	H7	117.711
H5	C1	H6	118.251

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBEPBE/6-31G

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	-0.269
2	C	0.027
3	N	-0.028
4	O	-0.272
5	H	0.188
6	H	0.177
7	H	0.177

	x	y	z	Total
	1.535	3.316	0.000	3.654
CHELPG
AIM
ESP

	x	y	z
x	6.430	2.313	0.000
y	2.313	6.161	0.000
z	0.000	0.000	1.764

<r²>	78.399
(<r²>)^1/2	8.854

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)