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	hartrees
Energy at 0K	-207.499785
Energy at 298.15K
HF Energy	-206.843201
Nuclear repulsion energy	104.042298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3166	17.22
2	A'	3066	3066	44.85
3	A'	2380	2380	1088.86
4	A'	1531	1531	2.37
5	A'	1501	1501	9.66
6	A'	1485	1485	46.45
7	A'	1173	1173	23.47
8	A'	911	911	30.54
9	A'	667	667	30.98
10	A'	176	176	19.71
11	A"	3136	3136	24.73
12	A"	1532	1532	5.38
13	A"	1149	1149	0.55
14	A"	610	610	27.25
15	A"	52	52	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.398	1.007	0.000
N2	0.000	0.618	0.000
C3	-0.585	-0.437	0.000
O4	-1.268	-1.388	0.000
H5	1.453	2.097	0.000
H6	1.907	0.629	0.892
H7	1.907	0.629	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4507	2.4525	3.5833	1.0912	1.0948	1.0948
N2	1.4507		1.2061	2.3729	2.0733	2.1057	2.1057
C3	2.4525	1.2061		1.1709	3.2516	2.8536	2.8536
O4	3.5833	2.3729	1.1709		4.4212	3.8659	3.8659
H5	1.0912	2.0733	3.2516	4.4212		1.7768	1.7768
H6	1.0948	2.1057	2.8536	3.8659	1.7768		1.7841
H7	1.0948	2.1057	2.8536	3.8659	1.7768	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.566	N2	C1	H5	108.470
N2	C1	H6	110.855	N2	C1	H7	110.855
N2	C3	O4	173.336	H5	C1	H6	108.735
H5	C1	H7	108.735	H6	C1	H7	109.137

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)