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	hartrees
Energy at 0K	-207.571318
Energy at 298.15K
HF Energy	-206.814819
Nuclear repulsion energy	104.406812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3012	11.10
2	A'	3105	2924	36.05
3	A'	2468	2324	1113.78
4	A'	1571	1479	2.00
5	A'	1534	1444	9.39
6	A'	1502	1415	36.96
7	A'	1187	1118	18.72
8	A'	900	847	28.07
9	A'	669	630	33.51
10	A'	127	119	20.76
11	A"	3179	2994	13.81
12	A"	1553	1463	5.54
13	A"	1168	1100	0.11
14	A"	648	610	26.95
15	A"	43i	40i	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.267	1.205	0.000
N2	0.000	0.544	0.000
C3	-0.530	-0.521	0.000
O4	-1.153	-1.510	0.000
H5	1.109	2.281	0.000
H6	1.844	0.941	0.887
H7	1.844	0.941	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4293	2.4915	3.6371	1.0874	1.0900	1.0900
N2	1.4293		1.1894	2.3557	2.0603	2.0838	2.0838
C3	2.4915	1.1894		1.1692	3.2454	2.9247	2.9247
O4	3.6371	2.3557	1.1692		4.4141	3.9711	3.9711
H5	1.0874	2.0603	3.2454	4.4141		1.7670	1.7670
H6	1.0900	2.0838	2.9247	3.9711	1.7670		1.7732
H7	1.0900	2.0838	2.9247	3.9711	1.7670	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	143.976	N2	C1	H5	109.139
N2	C1	H6	110.895	N2	C1	H7	110.895
N2	C3	O4	174.247	H5	C1	H6	108.489
H5	C1	H7	108.489	H6	C1	H7	108.869

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)