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	hartrees
Energy at 0K	-207.396463
Energy at 298.15K
HF Energy	-206.787525
Nuclear repulsion energy	103.425503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3026	16.07
2	A'	3077	2931	41.37
3	A'	2375	2261	938.76
4	A'	1548	1474	3.08
5	A'	1510	1438	19.36
6	A'	1495	1424	28.25
7	A'	1182	1125	21.11
8	A'	904	861	30.57
9	A'	635	605	31.27
10	A'	173	165	19.42
11	A"	3151	3001	21.10
12	A"	1554	1480	5.28
13	A"	1156	1101	0.23
14	A"	578	551	28.67
15	A"	61	58	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	1.078	0.000
N2	0.000	0.602	0.000
C3	-0.565	-0.468	0.000
O4	-1.246	-1.439	0.000
H5	1.351	2.170	0.000
H6	1.900	0.732	0.893
H7	1.900	0.732	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4478	2.4743	3.6278	1.0928	1.0959	1.0959
N2	1.4478		1.2099	2.3909	2.0702	2.1034	2.1034
C3	2.4743	1.2099		1.1857	3.2607	2.8831	2.8831
O4	3.6278	2.3909	1.1857		4.4463	3.9251	3.9251
H5	1.0928	2.0702	3.2607	4.4463		1.7796	1.7796
H6	1.0959	2.1034	2.8831	3.9251	1.7796		1.7869
H7	1.0959	2.1034	2.8831	3.9251	1.7796	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.000	N2	C1	H5	108.339
N2	C1	H6	110.808	N2	C1	H7	110.808
N2	C3	O4	172.751	H5	C1	H6	108.802
H5	C1	H7	108.802	H6	C1	H7	109.229

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)