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	hartrees
Energy at 0K	-207.523700
Energy at 298.15K
HF Energy	-206.812425
Nuclear repulsion energy	103.802258

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'	3220	3041	7.72	67.28	0.70	0.82
2	A'	3110	2937	37.15	129.70	0.01	0.02
3	A'	2418	2284	810.02	0.40	0.07	0.13
4	A'	1533	1448	4.61	8.56	0.59	0.74
5	A'	1498	1415	10.14	16.41	0.43	0.60
6	A'	1481	1398	37.93	24.64	0.33	0.50
7	A'	1174	1109	18.06	1.88	0.63	0.77
8	A'	895	845	24.64	14.44	0.19	0.32
9	A'	644	608	24.07	0.38	0.74	0.85
10	A'	174	164	18.38	1.66	0.64	0.78
11	A"	3198	3020	10.49	57.86	0.75	0.86
12	A"	1537	1451	5.58	16.05	0.75	0.86
13	A"	1153	1089	0.01	1.88	0.75	0.86
14	A"	598	565	18.55	0.53	0.75	0.86
15	A"	59	56	2.04	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	1.106	0.000
N2	0.000	0.591	0.000
C3	-0.555	-0.482	0.000
O4	-1.224	-1.453	0.000
H5	1.299	2.193	0.000
H6	1.885	0.779	0.888
H7	1.885	0.779	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4376	2.4735	3.6241	1.0882	1.0909	1.0909
N2	1.4376		1.2076	2.3825	2.0623	2.0923	2.0923
C3	2.4735	1.2076		1.1797	3.2541	2.8865	2.8865
O4	3.6241	2.3825	1.1797		4.4338	3.9294	3.9294
H5	1.0882	2.0623	3.2541	4.4338		1.7695	1.7695
H6	1.0909	2.0923	2.8865	3.9294	1.7695		1.7764
H7	1.0909	2.0923	2.8865	3.9294	1.7695	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.327	N2	C1	H5	108.686
N2	C1	H6	110.945	N2	C1	H7	110.945
N2	C3	O4	172.756	H5	C1	H6	108.592
H5	C1	H7	108.592	H6	C1	H7	109.017

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)