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	hartrees
Energy at 0K	-207.709361
Energy at 298.15K
HF Energy	-206.877533
Nuclear repulsion energy	104.470071

Atom	x (Å)	y (Å)	z (Å)
C1	1.370	1.048	0.000
N2	0.000	0.598	0.000
C3	-0.573	-0.453	0.000
O4	-1.243	-1.410	0.000
H5	1.381	2.132	0.000
H6	1.891	0.695	0.885
H7	1.891	0.695	-0.885

	C1	N2	C3	O4	H5	H6	H7
C1		1.4419	2.4552	3.5874	1.0835	1.0865	1.0865
N2	1.4419		1.1971	2.3616	2.0636	2.0902	2.0902
C3	2.4552	1.1971		1.1682	3.2400	2.8587	2.8587
O4	3.5874	2.3616	1.1682		4.4076	3.8775	3.8775
H5	1.0835	2.0636	3.2400	4.4076		1.7633	1.7633
H6	1.0865	2.0902	2.8587	3.8775	1.7633		1.7708
H7	1.0865	2.0902	2.8587	3.8775	1.7633	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.793	N2	C1	H5	108.766
N2	C1	H6	110.735	N2	C1	H7	110.735
N2	C3	O4	173.600	H5	C1	H6	108.697
H5	C1	H7	108.697	H6	C1	H7	109.161

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/Def2TZVPP

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=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)