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	hartrees
Energy at 0K	-207.641838
Energy at 298.15K
HF Energy	-206.870766
Nuclear repulsion energy	104.117456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3041	11.52
2	A'	3065	2949	41.91
3	A'	2343	2255	1164.00
4	A'	1529	1472	3.11
5	A'	1495	1439	13.44
6	A'	1475	1420	34.94
7	A'	1171	1127	23.59
8	A'	896	863	28.02
9	A'	660	635	31.17
10	A'	169	162	20.17
11	A"	3135	3017	15.49
12	A"	1534	1477	6.53
13	A"	1148	1105	0.42
14	A"	609	586	21.84
15	A"	46	44	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	1.053	0.000
N2	0.000	0.601	0.000
C3	-0.572	-0.455	0.000
O4	-1.247	-1.416	0.000
H5	1.380	2.139	0.000
H6	1.895	0.698	0.888
H7	1.895	0.698	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4454	2.4612	3.5995	1.0867	1.0896	1.0896
N2	1.4454		1.2013	2.3710	2.0669	2.0951	2.0951
C3	2.4612	1.2013		1.1737	3.2473	2.8647	2.8647
O4	3.5995	2.3710	1.1737		4.4205	3.8896	3.8896
H5	1.0867	2.0669	3.2473	4.4205		1.7694	1.7694
H6	1.0896	2.0951	2.8647	3.8896	1.7694		1.7769
H7	1.0896	2.0951	2.8647	3.8896	1.7694	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.654	N2	C1	H5	108.599
N2	C1	H6	110.692	N2	C1	H7	110.692
N2	C3	O4	173.354	H5	C1	H6	108.782
H5	C1	H7	108.782	H6	C1	H7	109.246

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)