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	hartrees
Energy at 0K	-207.524646
Energy at 298.15K
HF Energy	-206.878832
Nuclear repulsion energy	105.079759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3259	12.97
2	A'	3163	3163	40.70
3	A'	2461	2461	1437.47
4	A'	1595	1595	2.21
5	A'	1559	1559	10.95
6	A'	1531	1531	42.30
7	A'	1212	1212	24.76
8	A'	927	927	34.26
9	A'	698	698	41.69
10	A'	157	157	22.09
11	A"	3235	3235	16.93
12	A"	1579	1579	6.71
13	A"	1190	1190	0.46
14	A"	658	658	32.83
15	A"	34	34	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.337	1.091	0.000
N2	0.000	0.574	0.000
C3	-0.563	-0.469	0.000
O4	-1.210	-1.431	0.000
H5	1.294	2.169	0.000
H6	1.873	0.766	0.881
H7	1.873	0.766	-0.881

	C1	N2	C3	O4	H5	H6	H7
C1		1.4334	2.4591	3.5846	1.0785	1.0814	1.0814
N2	1.4334		1.1858	2.3419	2.0539	2.0788	2.0788
C3	2.4591	1.1858		1.1588	3.2266	2.8704	2.8704
O4	3.5846	2.3419	1.1588		4.3853	3.8871	3.8871
H5	1.0785	2.0539	3.2266	4.3853		1.7547	1.7547
H6	1.0814	2.0788	2.8704	3.8871	1.7547		1.7622
H7	1.0814	2.0788	2.8704	3.8871	1.7547	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.524	N2	C1	H5	108.881
N2	C1	H6	110.725	N2	C1	H7	110.725
N2	C3	O4	174.452	H5	C1	H6	108.666
H5	C1	H7	108.666	H6	C1	H7	109.128

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CID/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: CID/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)