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	hartrees
Energy at 0K	-207.753197
Energy at 298.15K
HF Energy	-206.870977
Nuclear repulsion energy	104.092859

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	1.100	0.000
N2	0.000	0.586	0.000
C3	-0.557	-0.478	0.000
O4	-1.224	-1.445	0.000
H5	1.303	2.185	0.000
H6	1.882	0.770	0.888
H7	1.882	0.770	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4398	2.4713	3.6162	1.0858	1.0887	1.0887
N2	1.4398		1.2006	2.3712	2.0631	2.0892	2.0892
C3	2.4713	1.2006		1.1749	3.2484	2.8804	2.8804
O4	3.6162	2.3712	1.1749		4.4233	3.9173	3.9173
H5	1.0858	2.0631	3.2484	4.4233		1.7675	1.7675
H6	1.0887	2.0892	2.8804	3.9173	1.7675		1.7752
H7	1.0887	2.0892	2.8804	3.9173	1.7675	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.586	N2	C1	H5	108.739
N2	C1	H6	110.664	N2	C1	H7	110.664
N2	C3	O4	173.086	H5	C1	H6	108.748
H5	C1	H7	108.748	H6	C1	H7	109.230

All results from a given calculation for CH₃NCO (methylisocyante)

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

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)