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	hartrees
Energy at 0K	-207.755325
Energy at 298.15K
HF Energy	-206.866770
Nuclear repulsion energy	104.075179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3158	3158
2	A'	3063	3063
3	A'	2357	2357
4	A'	1522	1522
5	A'	1488	1488
6	A'	1469	1469
7	A'	1165	1165
8	A'	891	891
9	A'	649	649
10	A'	170	170
11	A"	3134	3134
12	A"	1526	1526
13	A"	1142	1142
14	A"	602	602
15	A"	52	52

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	1.073	0.000
N2	0.000	0.595	0.000
C3	-0.566	-0.466	0.000
O4	-1.237	-1.429	0.000
H5	1.348	2.160	0.000
H6	1.891	0.730	0.888
H7	1.891	0.730	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4423	2.4666	3.6071	1.0867	1.0896	1.0896
N2	1.4423		1.2031	2.3725	2.0653	2.0933	2.0933
C3	2.4666	1.2031		1.1735	3.2498	2.8737	2.8737
O4	3.6071	2.3725	1.1735		4.4231	3.9032	3.9032
H5	1.0867	2.0653	3.2498	4.4231		1.7684	1.7684
H6	1.0896	2.0933	2.8737	3.9032	1.7684		1.7761
H7	1.0896	2.0933	2.8737	3.9032	1.7684	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.445	N2	C1	H5	108.682
N2	C1	H6	110.767	N2	C1	H7	110.767
N2	C3	O4	173.242	H5	C1	H6	108.699
H5	C1	H7	108.699	H6	C1	H7	109.175

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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(T)=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)