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	hartrees
Energy at 0K	-207.662271
Energy at 298.15K
HF Energy	-206.866461
Nuclear repulsion energy	103.812414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3150	2988
2	A'	3049	2893
3	A'	2330	2210
4	A'	1512	1434
5	A'	1471	1396
6	A'	1450	1375
7	A'	1157	1098
8	A'	891	845
9	A'	648	615
10	A'	196	186
11	A"	3120	2960
12	A"	1518	1440
13	A"	1133	1075
14	A"	583	553
15	A"	12	12

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	1.025	0.000
N2	0.000	0.617	0.000
C3	-0.577	-0.446	0.000
O4	-1.265	-1.402	0.000
H5	1.431	2.112	0.000
H6	1.903	0.656	0.889
H7	1.903	0.656	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4492	2.4564	3.5980	1.0871	1.0907	1.0907
N2	1.4492		1.2093	2.3829	2.0695	2.1012	2.1012
C3	2.4564	1.2093		1.1784	3.2517	2.8559	2.8559
O4	3.5980	2.3829	1.1784		4.4294	3.8819	3.8819
H5	1.0871	2.0695	3.2517	4.4294		1.7694	1.7694
H6	1.0907	2.1012	2.8559	3.8819	1.7694		1.7781
H7	1.0907	2.1012	2.8559	3.8819	1.7694	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.844	N2	C1	H5	108.522
N2	C1	H6	110.854	N2	C1	H7	110.854
N2	C3	O4	172.723	H5	C1	H6	108.677
H5	C1	H7	108.677	H6	C1	H7	109.200

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)/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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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: QCISD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)