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	hartrees
Energy at 0K	-207.469962
Energy at 298.15K
HF Energy	-206.817172
Nuclear repulsion energy	103.287303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3046	13.77
2	A'	3058	2946	45.61
3	A'	2314	2229	1194.03
4	A'	1501	1447	2.01
5	A'	1469	1415	12.23
6	A'	1447	1394	40.45
7	A'	1153	1111	26.52
8	A'	898	865	27.84
9	A'	662	638	29.95
10	A'	180	173	19.95
11	A"	3134	3019	18.86
12	A"	1503	1448	5.62
13	A"	1129	1088	0.56
14	A"	600	578	21.04
15	A"	51	49	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.412	1.002	0.000
N2	0.000	0.630	0.000
C3	-0.588	-0.435	0.000
O4	-1.281	-1.392	0.000
H5	1.478	2.098	0.000
H6	1.916	0.614	0.900
H7	1.916	0.614	-0.900

	C1	N2	C3	O4	H5	H6	H7
C1		1.4596	2.4623	3.6032	1.0986	1.1020	1.1020
N2	1.4596		1.2167	2.3943	2.0831	2.1169	2.1169
C3	2.4623	1.2167		1.1820	3.2689	2.8603	2.8603
O4	3.6032	2.3943	1.1820		4.4495	3.8804	3.8804
H5	1.0986	2.0831	3.2689	4.4495		1.7903	1.7903
H6	1.1020	2.1169	2.8603	3.8804	1.7903		1.7991
H7	1.1020	2.1169	2.8603	3.8804	1.7903	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	133.665	N2	C1	H5	108.209
N2	C1	H6	110.686	N2	C1	H7	110.686
N2	C3	O4	173.028	H5	C1	H6	108.890
H5	C1	H7	108.890	H6	C1	H7	109.432

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)