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	hartrees
Energy at 0K	-207.836667
Energy at 298.15K
HF Energy	-207.836667
Nuclear repulsion energy	105.042445

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'	3290	3141	0.38	55.63	0.69	0.81
2	A'	3198	3053	4.24	145.79	0.16	0.28
3	A'	3180	3036	2.75	15.98	0.53	0.70
4	A'	1712	1634	8.46	10.48	0.10	0.18
5	A'	1651	1576	114.47	75.50	0.27	0.43
6	A'	1415	1351	22.03	18.63	0.40	0.57
7	A'	1283	1225	1.91	6.53	0.50	0.67
8	A'	1159	1107	68.01	21.56	0.50	0.66
9	A'	900	859	25.91	0.15	0.14	0.24
10	A'	619	591	1.69	6.86	0.22	0.37
11	A'	340	325	1.26	0.72	0.65	0.78
12	A"	1023	976	22.97	0.28	0.75	0.86
13	A"	1014	968	23.19	1.34	0.75	0.86
14	A"	691	660	0.38	5.21	0.75	0.86
15	A"	181	173	0.07	1.22	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.203	1.213
C2	0.000	0.645
N3	-0.046	-0.777
O4	-1.171	-1.219
H5	2.087	0.585
H6	1.335	2.288
H7	-0.952	1.171

	C1	C2	N3	O4	H5	H6	H7
C1		1.3302	2.3498	3.3987	1.0843	1.0826	2.1552
C2	1.3302		1.4232	2.2018	2.0877	2.1165	1.0873
N3	2.3498	1.4232		1.2083	2.5308	3.3616	2.1483
O4	3.3987	2.2018	1.2083		3.7238	4.3103	2.4005
H5	1.0843	2.0877	2.5308	3.7238		1.8612	3.0946
H6	1.0826	2.1165	3.3616	4.3103	1.8612		2.5450
H7	2.1552	1.0873	2.1483	2.4005	3.0946	2.5450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	117.124	C1	C2	H7	125.825
C2	C1	H5	119.334	C2	C1	H6	122.277
C2	N3	O4	113.337	N3	C2	H7	117.051
H5	C1	H6	118.390

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.339
2	C	0.063
3	N	0.035
4	O	-0.260
5	H	0.178
6	H	0.175
7	H	0.148

	x	y	z	Total
	1.299	2.762	0.000	3.052
CHELPG
AIM
ESP

	x	y	z
x	6.351	2.024	0.000
y	2.024	6.039	0.000
z	0.000	0.000	2.496

<r²>	75.177
(<r²>)^1/2	8.670

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)