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	hartrees
Energy at 0K	-206.041418
Energy at 298.15K
HF Energy	-205.623161
Nuclear repulsion energy	102.565375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2989	16.31
2	A'	3040	2907	33.26
3	A'	2410	2305	876.06
4	A'	1578	1510	5.77
5	A'	1523	1457	36.01
6	A'	1475	1411	9.58
7	A'	1182	1130	16.65
8	A'	830	794	39.15
9	A'	571	546	31.04
10	A'	145	139	19.47
11	A"	3096	2961	20.55
12	A"	1588	1519	6.72
13	A"	1169	1118	0.13
14	A"	526	503	29.79
15	A"	58	55	5.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.226	1.315	0.000
N2	0.000	0.523	0.000
C3	-0.497	-0.565	0.000
O4	-1.122	-1.591	0.000
H5	0.958	2.377	0.000
H6	1.824	1.097	0.895
H7	1.824	1.097	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4595	2.5503	3.7360	1.0949	1.0985	1.0985
N2	1.4595		1.1961	2.3931	2.0870	2.1118	2.1118
C3	2.5503	1.1961		1.2012	3.2822	2.9926	2.9926
O4	3.7360	2.3931	1.2012		4.4801	4.0879	4.0879
H5	1.0949	2.0870	3.2822	4.4801		1.7854	1.7854
H6	1.0985	2.1118	2.9926	4.0879	1.7854		1.7900
H7	1.0985	2.1118	2.9926	4.0879	1.7854	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	147.452	N2	C1	H5	108.736
N2	C1	H6	110.496	N2	C1	H7	110.496
N2	C3	O4	173.234	H5	C1	H6	108.977
H5	C1	H7	108.977	H6	C1	H7	109.125

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)