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	hartrees
Energy at 0K	-207.616662
Energy at 298.15K
HF Energy	-206.858221
Nuclear repulsion energy	103.849306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3163	3024
2	A'	3057	2923
3	A'	2347	2244
4	A'	1522	1455
5	A'	1492	1426
6	A'	1467	1402
7	A'	1175	1123
8	A'	888	848
9	A'	642	614
10	A'	176	168
11	A"	3130	2992
12	A"	1516	1449
13	A"	1147	1097
14	A"	591	565
15	A"	67	64

Atom	x (Å)	y (Å)	z (Å)
C1	1.388	1.031	0.000
N2	0.000	0.613	0.000
C3	-0.578	-0.446	0.000
O4	-1.261	-1.406	0.000
H5	1.421	2.118	0.000
H6	1.903	0.663	0.890
H7	1.903	0.663	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4499	2.4594	3.5992	1.0880	1.0917	1.0917
N2	1.4499		1.2066	2.3801	2.0702	2.1011	2.1011
C3	2.4594	1.2066		1.1777	3.2517	2.8594	2.8594
O4	3.5992	2.3801	1.1777		4.4285	3.8829	3.8829
H5	1.0880	2.0702	3.2517	4.4285		1.7728	1.7728
H6	1.0917	2.1011	2.8594	3.8829	1.7728		1.7798
H7	1.0917	2.1011	2.8594	3.8829	1.7728	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.393	N2	C1	H5	108.474
N2	C1	H6	110.726	N2	C1	H7	110.726
N2	C3	O4	173.243	H5	C1	H6	108.838
H5	C1	H7	108.838	H6	C1	H7	109.193

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)