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	hartrees
Energy at 0K	-207.472055
Energy at 298.15K
HF Energy	-206.796287
Nuclear repulsion energy	103.205436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3210	3210
2	A'	3098	3098
3	A'	2324	2324
4	A'	1541	1541
5	A'	1499	1499
6	A'	1460	1460
7	A'	1175	1175
8	A'	885	885
9	A'	618	618
10	A'	176	176
11	A"	3180	3180
12	A"	1544	1544
13	A"	1147	1147
14	A"	566	566
15	A"	61	61

Atom	x (Å)	y (Å)	z (Å)
C1	1.382	1.060	0.000
N2	0.000	0.614	0.000
C3	-0.568	-0.461	0.000
O4	-1.259	-1.431	0.000
H5	1.388	2.147	0.000
H6	1.901	0.703	0.890
H7	1.901	0.703	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4525	2.4736	3.6308	1.0867	1.0902	1.0902
N2	1.4525		1.2162	2.4015	2.0677	2.1007	2.1007
C3	2.4736	1.2162		1.1906	3.2601	2.8710	2.8710
O4	3.6308	2.4015	1.1906		4.4504	3.9154	3.9154
H5	1.0867	2.0677	3.2601	4.4504		1.7722	1.7722
H6	1.0902	2.1007	2.8710	3.9154	1.7722		1.7799
H7	1.0902	2.1007	2.8710	3.9154	1.7722	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.729	N2	C1	H5	108.171
N2	C1	H6	110.607	N2	C1	H7	110.607
N2	C3	O4	172.354	H5	C1	H6	108.990
H5	C1	H7	108.990	H6	C1	H7	109.434

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)