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	hartrees
Energy at 0K	-207.928690
Energy at 298.15K
HF Energy	-207.663485
Nuclear repulsion energy	104.104358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3155	3015	13.61	74.95	0.63	0.78
2	A'	3065	2929	45.07	182.10	0.01	0.02
3	A'	2366	2262	949.59	1.24	0.00	0.01
4	A'	1522	1455	2.86	5.43	0.55	0.71
5	A'	1487	1422	14.97	10.34	0.48	0.65
6	A'	1464	1399	33.85	25.58	0.24	0.39
7	A'	1167	1115	18.19	1.33	0.64	0.78
8	A'	881	842	27.96	10.86	0.17	0.29
9	A'	641	613	27.44	0.39	0.75	0.86
10	A'	177	169	17.25	1.75	0.65	0.79
11	A"	3127	2989	18.55	69.10	0.75	0.86
12	A"	1526	1459	6.20	10.92	0.75	0.86
13	A"	1142	1092	0.07	0.95	0.75	0.86
14	A"	592	566	20.28	0.54	0.75	0.86
15	A"	41	39	1.87	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.347	1.095	0.000
N2	0.000	0.587	0.000
C3	-0.560	-0.475	0.000
O4	-1.226	-1.443	0.000
H5	1.311	2.179	0.000
H6	1.886	0.766	0.885
H7	1.886	0.766	-0.885

	C1	N2	C3	O4	H5	H6	H7
C1		1.4394	2.4700	3.6142	1.0843	1.0876	1.0876
N2	1.4394		1.2005	2.3718	2.0626	2.0910	2.0910
C3	2.4700	1.2005		1.1753	3.2474	2.8820	2.8820
O4	3.6142	2.3718	1.1753		4.4226	3.9177	3.9177
H5	1.0843	2.0626	3.2474	4.4226		1.7634	1.7634
H6	1.0876	2.0910	2.8820	3.9177	1.7634		1.7709
H7	1.0876	2.0910	2.8820	3.9177	1.7634	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.472	N2	C1	H5	108.812
N2	C1	H6	110.913	N2	C1	H7	110.913
N2	C3	O4	173.300	H5	C1	H6	108.567
H5	C1	H7	108.567	H6	C1	H7	109.007

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=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: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)