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	hartrees
Energy at 0K	-207.506567
Energy at 298.15K
HF Energy	-206.812675
Nuclear repulsion energy	102.457943

Atom	x (Å)	y (Å)	z (Å)
C1	1.418	1.007	0.000
N2	0.000	0.644	0.000
C3	-0.581	-0.442	0.000
O4	-1.294	-1.405	0.000
H5	1.488	2.105	0.000
H6	1.921	0.616	0.901
H7	1.921	0.616	-0.901

	C1	N2	C3	O4	H5	H6	H7
C1		1.4635	2.4689	3.6295	1.1000	1.1037	1.1037
N2	1.4635		1.2321	2.4237	2.0853	2.1220	2.1220
C3	2.4689	1.2321		1.1982	3.2817	2.8620	2.8620
O4	3.6295	2.4237	1.1982		4.4790	3.9031	3.9031
H5	1.1000	2.0853	3.2817	4.4790		1.7934	1.7934
H6	1.1037	2.1220	2.8620	3.9031	1.7934		1.8018
H7	1.1037	2.1220	2.8620	3.9031	1.7934	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	132.483	N2	C1	H5	108.029
N2	C1	H6	110.725	N2	C1	H7	110.725
N2	C3	O4	171.580	H5	C1	H6	108.942
H5	C1	H7	108.942	H6	C1	H7	109.430

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP4/aug-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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All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)