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	hartrees
Energy at 0K	-207.720531
Energy at 298.15K
HF Energy	-206.867650
Nuclear repulsion energy	104.151912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3150	3018
2	A'	3069	2940
3	A'	2364	2265
4	A'	1526	1462
5	A'	1488	1426
6	A'	1466	1405
7	A'	1165	1116
8	A'	896	859
9	A'	643	616
10	A'	173	166
11	A"	3125	2993
12	A"	1532	1467
13	A"	1138	1090
14	A"	594	569
15	A"	34	32

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	1.061	0.000
N2	0.000	0.600	0.000
C3	-0.566	-0.461	0.000
O4	-1.242	-1.422	0.000
H5	1.365	2.145	0.000
H6	1.891	0.714	0.886
H7	1.891	0.714	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4408	2.4593	3.6006	1.0840	1.0871	1.0871
N2	1.4408		1.2029	2.3730	2.0619	2.0912	2.0912
C3	2.4593	1.2029		1.1746	3.2441	2.8641	2.8641
O4	3.6006	2.3730	1.1746		4.4185	3.8939	3.8939
H5	1.0840	2.0619	3.2441	4.4185		1.7637	1.7637
H6	1.0871	2.0912	2.8641	3.8939	1.7637		1.7714
H7	1.0871	2.0912	2.8641	3.8939	1.7637	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.764	N2	C1	H5	108.679
N2	C1	H6	110.852	N2	C1	H7	110.852
N2	C3	O4	172.955	H5	C1	H6	108.644
H5	C1	H7	108.644	H6	C1	H7	109.113

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)