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	hartrees
Energy at 0K	-207.754641
Energy at 298.15K
HF Energy	-206.870764
Nuclear repulsion energy	104.040109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3140
2	A'	3064	3064
3	A'	2343	2343
4	A'	1526	1526
5	A'	1484	1484
6	A'	1463	1463
7	A'	1166	1166
8	A'	887	887
9	A'	641	641
10	A'	166	166
11	A"	3118	3118
12	A"	1533	1533
13	A"	1143	1143
14	A"	594	594
15	A"	49	49

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.096	0.000
N2	0.000	0.588	0.000
C3	-0.558	-0.476	0.000
O4	-1.227	-1.443	0.000
H5	1.311	2.181	0.000
H6	1.884	0.763	0.887
H7	1.884	0.763	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4406	2.4707	3.6165	1.0860	1.0887	1.0887
N2	1.4406		1.2017	2.3732	2.0632	2.0896	2.0896
C3	2.4707	1.2017		1.1760	3.2488	2.8783	2.8783
O4	3.6165	2.3732	1.1760		4.4248	3.9156	3.9156
H5	1.0860	2.0632	3.2488	4.4248		1.7683	1.7683
H6	1.0887	2.0896	2.8783	3.9156	1.7683		1.7750
H7	1.0887	2.0896	2.8783	3.9156	1.7683	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.301	N2	C1	H5	108.681
N2	C1	H6	110.641	N2	C1	H7	110.641
N2	C3	O4	172.978	H5	C1	H6	108.812
H5	C1	H7	108.812	H6	C1	H7	109.210

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)