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	hartrees
Energy at 0K	-207.725790
Energy at 298.15K
HF Energy	-207.506505
Nuclear repulsion energy	104.038112

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'	3291	3291	0.37	59.99	0.67	0.80
2	A'	3193	3193	4.71	164.86	0.14	0.24
3	A'	3176	3176	1.44	30.82	0.19	0.31
4	A'	1666	1666	2.15	52.47	0.11	0.20
5	A'	1510	1510	106.23	65.33	0.40	0.58
6	A'	1414	1414	25.75	26.73	0.36	0.53
7	A'	1283	1283	2.34	8.93	0.22	0.36
8	A'	1148	1148	81.85	30.20	0.41	0.58
9	A'	899	899	28.17	0.43	0.61	0.76
10	A'	611	611	1.33	10.23	0.11	0.19
11	A'	349	349	1.09	0.66	0.68	0.81
12	A"	1027	1027	18.74	3.57	0.75	0.86
13	A"	1004	1004	35.97	0.18	0.75	0.86
14	A"	685	685	1.03	0.61	0.75	0.86
15	A"	181	181	0.08	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.218	1.220
C2	0.000	0.650
N3	-0.044	-0.777
O4	-1.187	-1.231
H5	2.106	0.590
H6	1.342	2.300
H7	-0.955	1.181

	C1	C2	N3	O4	H5	H6	H7
C1		1.3444	2.3621	3.4331	1.0891	1.0877	2.1724
C2	1.3444		1.4278	2.2236	2.1070	2.1272	1.0923
N3	2.3621	1.4278		1.2298	2.5478	3.3752	2.1598
O4	3.4331	2.2236	1.2298		3.7629	4.3431	2.4226
H5	1.0891	2.1070	2.5478	3.7629		1.8733	3.1172
H6	1.0877	2.1272	3.3752	4.3431	1.8733		2.5547
H7	2.1724	1.0923	2.1598	2.4226	3.1172	2.5547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	116.839	C1	C2	H7	125.819
C2	C1	H5	119.586	C2	C1	H6	121.647
C2	N3	O4	113.374	N3	C2	H7	117.342
H5	C1	H6	118.767

All results from a given calculation for C₂H₃NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/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	0.390
2	C	2.067
3	N	0.174
4	O	-0.323
5	H	-0.714
6	H	-0.800
7	H	-0.795

	x	y	z	Total
	1.433	2.982	0.000	3.308
CHELPG
AIM
ESP

	x	y	z
x	7.516	2.110	0.001
y	2.110	7.273	0.002
z	0.001	0.002	3.974

<r²>	76.991
(<r²>)^1/2	8.774

All results from a given calculation for C2H3NO (Nitrosoethylene)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₃NO (Nitrosoethylene)