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	hartrees
Energy at 0K	-207.721016
Energy at 298.15K
HF Energy	-207.721016
Nuclear repulsion energy	105.202296

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'	3267	3267	0.17	57.53	0.67	0.80
2	A'	3174	3174	3.99	174.83	0.12	0.21
3	A'	3158	3158	2.75	17.61	0.64	0.78
4	A'	1699	1699	8.50	27.86	0.04	0.07
5	A'	1630	1630	140.07	96.20	0.37	0.54
6	A'	1411	1411	26.20	20.69	0.38	0.55
7	A'	1283	1283	2.72	7.89	0.25	0.40
8	A'	1153	1153	78.36	26.74	0.39	0.56
9	A'	899	899	28.79	0.29	0.64	0.78
10	A'	620	620	1.48	9.83	0.10	0.18
11	A'	349	349	1.03	0.75	0.68	0.81
12	A"	1017	1017	8.53	3.74	0.75	0.86
13	A"	1006	1006	47.81	0.25	0.75	0.86
14	A"	688	688	1.11	0.68	0.75	0.86
15	A"	179	179	0.10	0.26	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.205	1.207
C2	0.000	0.648
N3	-0.051	-0.771
O4	-1.169	-1.220
H5	2.085	0.574
H6	1.339	2.280
H7	-0.947	1.180

	C1	C2	N3	O4	H5	H6	H7
C1		1.3286	2.3431	3.3953	1.0837	1.0818	2.1531
C2	1.3286		1.4199	2.2039	2.0867	2.1110	1.0869
N3	2.3431	1.4199		1.2049	2.5245	3.3528	2.1476
O4	3.3953	2.2039	1.2049		3.7163	4.3061	2.4110
H5	1.0837	2.0867	2.5245	3.7163		1.8624	3.0929
H6	1.0818	2.1110	3.3528	4.3061	1.8624		2.5369
H7	2.1531	1.0869	2.1476	2.4110	3.0929	2.5369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.923	C1	C2	H7	125.795
C2	C1	H5	119.420	C2	C1	H6	121.939
C2	N3	O4	113.952	N3	C2	H7	117.281
H5	C1	H6	118.641

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: PBE1PBE/daug-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	-1.039
2	C	-0.028
3	N	-0.305
4	O	-0.716
5	H	0.497
6	H	0.411
7	H	1.179

	x	y	z	Total
	1.419	2.929	0.000	3.254
CHELPG
AIM
ESP

	x	y	z
x	7.387	2.015	0.000
y	2.015	7.062	0.000
z	0.000	0.000	3.882

<r²>	75.511
(<r²>)^1/2	8.690

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)