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	hartrees
Energy at 0K	-207.432817
Energy at 298.15K
HF Energy	-206.786725
Nuclear repulsion energy	103.262627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3167	3074
2	A'	3065	2975
3	A'	2367	2298
4	A'	1541	1496
5	A'	1501	1457
6	A'	1480	1436
7	A'	1175	1141
8	A'	895	869
9	A'	626	608
10	A'	179	174
11	A"	3139	3047
12	A"	1548	1503
13	A"	1150	1117
14	A"	570	553
15	A"	73	71

Atom	x (Å)	y (Å)	z (Å)
C1	1.375	1.068	0.000
N2	0.000	0.609	0.000
C3	-0.566	-0.465	0.000
O4	-1.254	-1.433	0.000
H5	1.372	2.161	0.000
H6	1.903	0.715	0.894
H7	1.903	0.715	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4497	2.4733	3.6291	1.0934	1.0966	1.0966
N2	1.4497		1.2140	2.3967	2.0715	2.1057	2.1057
C3	2.4733	1.2140		1.1881	3.2637	2.8794	2.8794
O4	3.6291	2.3967	1.1881		4.4517	3.9229	3.9229
H5	1.0934	2.0715	3.2637	4.4517		1.7810	1.7810
H6	1.0966	2.1057	2.8794	3.9229	1.7810		1.7882
H7	1.0966	2.1057	2.8794	3.9229	1.7810	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.232	N2	C1	H5	108.278
N2	C1	H6	110.812	N2	C1	H7	110.812
N2	C3	O4	172.361	H5	C1	H6	108.825
H5	C1	H7	108.825	H6	C1	H7	109.238

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD(T)=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)