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	hartrees
Energy at 0K	-207.468947
Energy at 298.15K
HF Energy	-206.839410
Nuclear repulsion energy	104.166527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3023	16.07
2	A'	3062	2924	42.71
3	A'	2411	2302	1185.46
4	A'	1544	1475	3.81
5	A'	1515	1447	11.29
6	A'	1497	1430	34.89
7	A'	1173	1121	21.86
8	A'	915	874	31.75
9	A'	671	640	33.92
10	A'	168	161	21.56
11	A"	3137	2996	22.15
12	A"	1541	1472	7.51
13	A"	1152	1100	0.14
14	A"	617	590	29.09
15	A"	52	50	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	1.033	0.000
N2	0.000	0.606	0.000
C3	-0.580	-0.447	0.000
O4	-1.255	-1.401	0.000
H5	1.409	2.123	0.000
H6	1.903	0.669	0.892
H7	1.903	0.669	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4480	2.4588	3.5896	1.0910	1.0945	1.0945
N2	1.4480		1.2022	2.3670	2.0712	2.1027	2.1027
C3	2.4588	1.2022		1.1686	3.2506	2.8648	2.8648
O4	3.5896	2.3670	1.1686		4.4184	3.8800	3.8800
H5	1.0910	2.0712	3.2506	4.4184		1.7761	1.7761
H6	1.0945	2.1027	2.8648	3.8800	1.7761		1.7841
H7	1.0945	2.1027	2.8648	3.8800	1.7761	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.986	N2	C1	H5	108.509
N2	C1	H6	110.828	N2	C1	H7	110.828
N2	C3	O4	173.556	H5	C1	H6	108.718
H5	C1	H7	108.718	H6	C1	H7	109.185

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/6-311G*

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: CCD/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)