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	hartrees
Energy at 0K	-207.660786
Energy at 298.15K
HF Energy	-206.866683
Nuclear repulsion energy	103.860638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3069
2	A'	3050	2973
3	A'	2337	2278
4	A'	1513	1474
5	A'	1474	1437
6	A'	1453	1416
7	A'	1159	1130
8	A'	890	868
9	A'	647	630
10	A'	184	180
11	A"	3121	3042
12	A"	1519	1480
13	A"	1134	1105
14	A"	586	571
15	A"	45	44

Atom	x (Å)	y (Å)	z (Å)
C1	1.390	1.026	0.000
N2	0.000	0.616	0.000
C3	-0.577	-0.446	0.000
O4	-1.264	-1.402	0.000
H5	1.429	2.112	0.000
H6	1.903	0.657	0.889
H7	1.903	0.657	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4490	2.4562	3.5968	1.0874	1.0906	1.0906
N2	1.4490		1.2084	2.3810	2.0695	2.1009	2.1009
C3	2.4562	1.2084		1.1774	3.2511	2.8559	2.8559
O4	3.5968	2.3810	1.1774		4.4278	3.8810	3.8810
H5	1.0874	2.0695	3.2511	4.4278		1.7698	1.7698
H6	1.0906	2.1009	2.8559	3.8810	1.7698		1.7776
H7	1.0906	2.1009	2.8559	3.8810	1.7698	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.924	N2	C1	H5	108.514
N2	C1	H6	110.851	N2	C1	H7	110.851
N2	C3	O4	172.746	H5	C1	H6	108.700
H5	C1	H7	108.700	H6	C1	H7	109.168

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD(T)/cc-pVTZ

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: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)