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	hartrees
Energy at 0K	-207.756386
Energy at 298.15K
HF Energy	-206.873985
Nuclear repulsion energy	103.635205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3153	3153
2	A'	3052	3052
3	A'	2298	2298
4	A'	1510	1510
5	A'	1469	1469
6	A'	1421	1421
7	A'	1162	1162
8	A'	877	877
9	A'	632	632
10	A'	186	186
11	A"	3125	3125
12	A"	1519	1519
13	A"	1140	1140
14	A"	574	574
15	A"	69	69

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	1.039	0.000
N2	0.000	0.617	0.000
C3	-0.571	-0.453	0.000
O4	-1.261	-1.415	0.000
H5	1.414	2.124	0.000
H6	1.898	0.675	0.887
H7	1.898	0.675	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4467	2.4589	3.6080	1.0853	1.0884	1.0884
N2	1.4467		1.2126	2.3916	2.0663	2.0960	2.0960
C3	2.4589	1.2126		1.1842	3.2524	2.8554	2.8554
O4	3.6080	2.3916	1.1842		4.4361	3.8901	3.8901
H5	1.0853	2.0663	3.2524	4.4361		1.7672	1.7672
H6	1.0884	2.0960	2.8554	3.8901	1.7672		1.7744
H7	1.0884	2.0960	2.8554	3.8901	1.7672	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.042	N2	C1	H5	108.547
N2	C1	H6	110.749	N2	C1	H7	110.749
N2	C3	O4	172.425	H5	C1	H6	108.776
H5	C1	H7	108.776	H6	C1	H7	109.196

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP4=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: MP4=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)