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	hartrees
Energy at 0K	-207.702318
Energy at 298.15K
HF Energy	-206.878277
Nuclear repulsion energy	104.748759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3191	11.29
2	A'	3096	3096	38.89
3	A'	2416	2416	1362.20
4	A'	1563	1563	2.51
5	A'	1519	1519	10.13
6	A'	1492	1492	37.56
7	A'	1181	1181	24.07
8	A'	915	915	29.44
9	A'	680	680	36.00
10	A'	164	164	21.49
11	A"	3167	3167	15.05
12	A"	1539	1539	6.74
13	A"	1158	1158	0.29
14	A"	632	632	26.88
15	A"	42	42	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.061	0.000
N2	0.000	0.589	0.000
C3	-0.570	-0.459	0.000
O4	-1.233	-1.414	0.000
H5	1.353	2.143	0.000
H6	1.886	0.717	0.884
H7	1.886	0.717	-0.884

	C1	N2	C3	O4	H5	H6	H7
C1		1.4391	2.4560	3.5841	1.0820	1.0850	1.0850
N2	1.4391		1.1924	2.3519	2.0610	2.0869	2.0869
C3	2.4560	1.1924		1.1629	3.2355	2.8630	2.8630
O4	3.5841	2.3519	1.1629		4.3980	3.8797	3.8797
H5	1.0820	2.0610	3.2355	4.3980		1.7601	1.7601
H6	1.0850	2.0869	2.8630	3.8797	1.7601		1.7680
H7	1.0850	2.0869	2.8630	3.8797	1.7601	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.727	N2	C1	H5	108.851
N2	C1	H6	110.769	N2	C1	H7	110.769
N2	C3	O4	173.833	H5	C1	H6	108.633
H5	C1	H7	108.633	H6	C1	H7	109.133

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=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: MP3=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)