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	hartrees
Energy at 0K	-207.668778
Energy at 298.15K
HF Energy	-206.875240
Nuclear repulsion energy	103.841573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3150	3150
2	A'	3053	3053
3	A'	2320	2320
4	A'	1512	1512
5	A'	1474	1474
6	A'	1451	1451
7	A'	1162	1162
8	A'	888	888
9	A'	645	645
10	A'	180	180
11	A"	3123	3123
12	A"	1518	1518
13	A"	1137	1137
14	A"	587	587
15	A"	52	52

Atom	x (Å)	y (Å)	z (Å)
C1	1.393	1.020	0.000
N2	0.000	0.619	0.000
C3	-0.578	-0.443	0.000
O4	-1.267	-1.399	0.000
H5	1.439	2.106	0.000
H6	1.903	0.647	0.889
H7	1.903	0.647	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4498	2.4551	3.5952	1.0873	1.0904	1.0904
N2	1.4498		1.2091	2.3822	2.0700	2.1004	2.1004
C3	2.4551	1.2091		1.1778	3.2513	2.8522	2.8522
O4	3.5952	2.3822	1.1778		4.4282	3.8758	3.8758
H5	1.0873	2.0700	3.2513	4.4282		1.7704	1.7704
H6	1.0904	2.1004	2.8522	3.8758	1.7704		1.7780
H7	1.0904	2.1004	2.8522	3.8758	1.7704	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.646	N2	C1	H5	108.507
N2	C1	H6	110.761	N2	C1	H7	110.761
N2	C3	O4	172.817	H5	C1	H6	108.767
H5	C1	H7	108.767	H6	C1	H7	109.229

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)/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(T)/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)