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	hartrees
Energy at 0K	-207.826745
Energy at 298.15K
HF Energy	-207.554442
Nuclear repulsion energy	104.779846

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'	3273	3139	0.24	56.51	0.66	0.80
2	A'	3190	3060	3.95	170.41	0.12	0.22
3	A'	3172	3042	1.92	18.71	0.48	0.65
4	A'	1673	1604	2.02	49.62	0.12	0.21
5	A'	1511	1449	102.07	61.58	0.42	0.59
6	A'	1427	1369	26.85	28.16	0.36	0.53
7	A'	1292	1240	1.97	8.64	0.22	0.36
8	A'	1151	1104	80.39	31.82	0.40	0.57
9	A'	902	866	30.59	0.65	0.74	0.85
10	A'	615	590	1.28	9.77	0.11	0.19
11	A'	353	338	1.10	0.62	0.68	0.81
12	A"	1014	972	21.08	3.77	0.75	0.86
13	A"	1008	967	33.34	0.21	0.75	0.86
14	A"	692	663	0.91	0.50	0.75	0.86
15	A"	180	173	0.08	0.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.204	1.216
C2	0.000	0.647
N3	-0.042	-0.772
O4	-1.174	-1.229
H5	2.086	0.593
H6	1.326	2.287
H7	-0.947	1.171

	C1	C2	N3	O4	H5	H6	H7
C1		1.3318	2.3464	3.4110	1.0796	1.0779	2.1519
C2	1.3318		1.4199	2.2133	2.0867	2.1089	1.0823
N3	2.3464	1.4199		1.2210	2.5283	3.3511	2.1434
O4	3.4110	2.2133	1.2210		3.7350	4.3144	2.4105
H5	1.0796	2.0867	2.5283	3.7350		1.8565	3.0877
H6	1.0779	2.1089	3.3511	4.3144	1.8565		2.5325
H7	2.1519	1.0823	2.1434	2.4105	3.0877	2.5325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.982	C1	C2	H7	125.777
C2	C1	H5	119.481	C2	C1	H6	121.775
C2	N3	O4	113.668	N3	C2	H7	117.241
H5	C1	H6	118.743

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.739
2	C	-0.160
3	N	-0.082
4	O	-0.360
5	H	0.437
6	H	0.341
7	H	0.563

	x	y	z	Total
	1.403	2.963	0.000	3.278
CHELPG
AIM
ESP

	x	y	z
x	7.350	2.069	0.001
y	2.069	7.124	0.002
z	0.001	0.002	3.898

<r²>	76.071
(<r²>)^1/2	8.722

All results from a given calculation for C2H3NO (Nitrosoethylene)

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

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)