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	hartrees
Energy at 0K	-207.573968
Energy at 298.15K
HF Energy	-206.858098
Nuclear repulsion energy	103.877466

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'	3210	3058	11.32	72.17	0.65	0.79
2	A'	3095	2949	46.36	168.94	0.01	0.02
3	A'	2391	2278	934.79	0.89	0.17	0.30
4	A'	1532	1460	2.46	6.40	0.63	0.77
5	A'	1499	1428	28.59	8.14	0.74	0.85
6	A'	1477	1407	26.89	35.55	0.26	0.41
7	A'	1183	1128	21.12	3.32	0.61	0.76
8	A'	892	850	29.03	16.72	0.17	0.29
9	A'	639	609	26.13	0.60	0.56	0.72
10	A'	181	172	19.70	2.47	0.73	0.84
11	A"	3180	3029	17.26	63.31	0.75	0.86
12	A"	1526	1454	6.25	14.53	0.75	0.86
13	A"	1158	1103	0.46	2.09	0.75	0.86
14	A"	592	564	21.79	0.57	0.75	0.86
15	A"	77	73	2.38	1.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	1.073	0.000
N2	0.000	0.601	0.000
C3	-0.566	-0.465	0.000
O4	-1.238	-1.434	0.000
H5	1.352	2.159	0.000
H6	1.890	0.727	0.887
H7	1.890	0.727	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4413	2.4658	3.6121	1.0852	1.0888	1.0888
N2	1.4413		1.2064	2.3821	2.0630	2.0913	2.0913
C3	2.4658	1.2064		1.1799	3.2498	2.8698	2.8698
O4	3.6121	2.3821	1.1799		4.4294	3.9043	3.9043
H5	1.0852	2.0630	3.2498	4.4294		1.7674	1.7674
H6	1.0888	2.0913	2.8698	3.9043	1.7674		1.7741
H7	1.0888	2.0913	2.8698	3.9043	1.7674	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.099	N2	C1	H5	108.660
N2	C1	H6	110.728	N2	C1	H7	110.728
N2	C3	O4	173.181	H5	C1	H6	108.776
H5	C1	H7	108.776	H6	C1	H7	109.127

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)