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	hartrees
Energy at 0K	-207.476358
Energy at 298.15K
HF Energy	-206.817874
Nuclear repulsion energy	103.217936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3153	14.18
2	A'	3052	3052	47.61
3	A'	2295	2295	1102.04
4	A'	1499	1499	3.18
5	A'	1463	1463	15.68
6	A'	1441	1441	36.63
7	A'	1152	1152	24.90
8	A'	896	896	27.16
9	A'	657	657	28.07
10	A'	183	183	19.02
11	A"	3128	3128	19.44
12	A"	1504	1504	5.43
13	A"	1130	1130	0.56
14	A"	594	594	19.84
15	A"	61	61	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.415	0.995	0.000
N2	0.000	0.635	0.000
C3	-0.589	-0.432	0.000
O4	-1.285	-1.390	0.000
H5	1.490	2.091	0.000
H6	1.917	0.604	0.899
H7	1.917	0.604	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4600	2.4599	3.6021	1.0984	1.1014	1.1014
N2	1.4600		1.2188	2.3979	2.0830	2.1176	2.1176
C3	2.4599	1.2188		1.1838	3.2689	2.8566	2.8566
O4	3.6021	2.3979	1.1838		4.4510	3.8775	3.8775
H5	1.0984	2.0830	3.2689	4.4510		1.7893	1.7893
H6	1.1014	2.1176	2.8566	3.8775	1.7893		1.7979
H7	1.1014	2.1176	2.8566	3.8775	1.7893	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	133.152	N2	C1	H5	108.182
N2	C1	H6	110.748	N2	C1	H7	110.748
N2	C3	O4	172.845	H5	C1	H6	108.854
H5	C1	H7	108.854	H6	C1	H7	109.405

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/daug-cc-pVDZ

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: QCISD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)