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	hartrees
Energy at 0K	-207.420600
Energy at 298.15K
HF Energy	-206.792425
Nuclear repulsion energy	103.531206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3033	17.99
2	A'	3116	2933	45.76
3	A'	2371	2232	935.49
4	A'	1558	1466	2.63
5	A'	1515	1426	29.03
6	A'	1495	1408	27.65
7	A'	1187	1118	23.37
8	A'	907	853	30.09
9	A'	638	601	30.69
10	A'	176	166	18.81
11	A"	3195	3008	23.66
12	A"	1564	1473	3.88
13	A"	1160	1092	0.62
14	A"	579	545	28.63
15	A"	56	52	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	1.061	0.000
N2	0.000	0.609	0.000
C3	-0.568	-0.460	0.000
O4	-1.253	-1.428	0.000
H5	1.380	2.147	0.000
H6	1.900	0.708	0.888
H7	1.900	0.708	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4480	2.4684	3.6198	1.0867	1.0899	1.0899
N2	1.4480		1.2109	2.3913	2.0668	2.0993	2.0993
C3	2.4684	1.2109		1.1853	3.2552	2.8714	2.8714
O4	3.6198	2.3913	1.1853		4.4402	3.9102	3.9102
H5	1.0867	2.0668	3.2552	4.4402		1.7694	1.7694
H6	1.0899	2.0993	2.8714	3.9102	1.7694		1.7765
H7	1.0899	2.0993	2.8714	3.9102	1.7694	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.179	N2	C1	H5	108.405
N2	C1	H6	110.836	N2	C1	H7	110.836
N2	C3	O4	172.720	H5	C1	H6	108.768
H5	C1	H7	108.768	H6	C1	H7	109.175

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)