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	hartrees
Energy at 0K	-207.702821
Energy at 298.15K
HF Energy	-206.870215
Nuclear repulsion energy	104.053870

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'	3189	3034	7.39	63.06	0.66	0.79
2	A'	3097	2946	43.05	209.32	0.01	0.02
3	A'	2397	2280	1019.36	1.46	0.01	0.02
4	A'	1535	1460	4.94	5.14	0.32	0.49
5	A'	1499	1426	10.77	28.15	0.25	0.41
6	A'	1473	1401	33.64	14.64	0.22	0.36
7	A'	1170	1113	19.27	0.49	0.70	0.82
8	A'	889	846	24.88	16.50	0.13	0.22
9	A'	634	603	25.26	0.42	0.65	0.78
10	A'	169	161	19.60	2.05	0.68	0.81
11	A"	3167	3013	10.48	59.89	0.75	0.86
12	A"	1542	1467	7.48	6.51	0.75	0.86
13	A"	1151	1095	0.11	0.18	0.75	0.86
14	A"	593	564	15.68	0.46	0.75	0.86
15	A"	82	78	2.03	0.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	1.170	0.000
N2	0.000	0.566	0.000
C3	-0.535	-0.508	0.000
O4	-1.183	-1.492	0.000
H5	1.182	2.247	0.000
H6	1.855	0.878	0.885
H7	1.855	0.878	-0.885

	C1	N2	C3	O4	H5	H6	H7
C1		1.4308	2.4845	3.6382	1.0833	1.0860	1.0860
N2	1.4308		1.2000	2.3741	2.0545	2.0786	2.0786
C3	2.4845	1.2000		1.1783	3.2459	2.9009	2.9009
O4	3.6382	2.3741	1.1783		4.4240	3.9530	3.9530
H5	1.0833	2.0545	3.2459	4.4240		1.7639	1.7639
H6	1.0860	2.0786	2.9009	3.9530	1.7639		1.7698
H7	1.0860	2.0786	2.9009	3.9530	1.7639	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.451	N2	C1	H5	108.822
N2	C1	H6	110.612	N2	C1	H7	110.612
N2	C3	O4	173.178	H5	C1	H6	108.804
H5	C1	H7	108.804	H6	C1	H7	109.146

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)