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	hartrees
Energy at 0K	-206.001327
Energy at 298.15K
HF Energy	-205.624890
Nuclear repulsion energy	102.948536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	2990	16.10
2	A'	3113	2909	32.15
3	A'	2457	2296	927.89
4	A'	1610	1505	6.19
5	A'	1556	1454	37.88
6	A'	1502	1403	8.19
7	A'	1209	1130	13.70
8	A'	838	783	46.40
9	A'	585	546	37.26
10	A'	132	123	18.46
11	A"	3171	2963	20.54
12	A"	1620	1513	7.19
13	A"	1198	1119	0.17
14	A"	552	516	37.24
15	A"	48	45	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.150	1.386	0.000
N2	0.000	0.499	0.000
C3	-0.470	-0.592	0.000
O4	-1.051	-1.639	0.000
H5	0.800	2.416	0.000
H6	1.760	1.217	0.890
H7	1.760	1.217	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4522	2.5562	3.7404	1.0887	1.0921	1.0921
N2	1.4522		1.1877	2.3821	2.0771	2.0992	2.0992
C3	2.5562	1.1877		1.1974	3.2647	3.0061	3.0061
O4	3.7404	2.3821	1.1974		4.4571	4.1047	4.1047
H5	1.0887	2.0771	3.2647	4.4571		1.7757	1.7757
H6	1.0921	2.0992	3.0061	4.1047	1.7757		1.7803
H7	1.0921	2.0992	3.0061	4.1047	1.7757	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	150.909	N2	C1	H5	108.817
N2	C1	H6	110.382	N2	C1	H7	110.382
N2	C3	O4	174.285	H5	C1	H6	109.024
H5	C1	H7	109.024	H6	C1	H7	109.184

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)