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	hartrees
Energy at 0K	-207.634345
Energy at 298.15K
HF Energy	-206.876757
Nuclear repulsion energy	104.222779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	13.04
2	A'	3071	3071	41.62
3	A'	2352	2352	1108.72
4	A'	1529	1529	2.49
5	A'	1496	1496	13.51
6	A'	1478	1478	37.04
7	A'	1174	1174	22.78
8	A'	902	902	28.96
9	A'	664	664	31.15
10	A'	173	173	19.68
11	A"	3141	3141	17.43
12	A"	1532	1532	6.06
13	A"	1150	1150	0.39
14	A"	611	611	23.68
15	A"	42	42	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.381	1.034	0.000
N2	0.000	0.607	0.000
C3	-0.577	-0.447	0.000
O4	-1.253	-1.404	0.000
H5	1.408	2.119	0.000
H6	1.897	0.672	0.887
H7	1.897	0.672	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4450	2.4545	3.5889	1.0858	1.0889	1.0889
N2	1.4450		1.2015	2.3696	2.0663	2.0954	2.0954
C3	2.4545	1.2015		1.1720	3.2442	2.8564	2.8564
O4	3.5889	2.3696	1.1720		4.4155	3.8755	3.8755
H5	1.0858	2.0663	3.2442	4.4155		1.7672	1.7672
H6	1.0889	2.0954	2.8564	3.8755	1.7672		1.7749
H7	1.0889	2.0954	2.8564	3.8755	1.7672	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.880	N2	C1	H5	108.626
N2	C1	H6	110.786	N2	C1	H7	110.786
N2	C3	O4	173.463	H5	C1	H6	108.706
H5	C1	H7	108.706	H6	C1	H7	109.179

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)