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	hartrees
Energy at 0K	-207.707555
Energy at 298.15K
HF Energy	-206.870500
Nuclear repulsion energy	104.067007

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'	3187	3187	7.47	62.64	0.66	0.79
2	A'	3099	3099	43.24	208.62	0.01	0.02
3	A'	2387	2387	1012.08	1.12	0.02	0.04
4	A'	1536	1536	5.80	4.50	0.41	0.58
5	A'	1495	1495	10.04	25.89	0.24	0.39
6	A'	1472	1472	32.46	16.65	0.21	0.35
7	A'	1174	1174	20.12	0.54	0.74	0.85
8	A'	890	890	24.51	16.70	0.12	0.22
9	A'	636	636	25.09	0.45	0.59	0.74
10	A'	169	169	19.78	2.07	0.66	0.80
11	A"	3166	3166	10.58	59.49	0.75	0.86
12	A"	1542	1542	7.47	6.46	0.75	0.86
13	A"	1153	1153	0.12	0.20	0.75	0.86
14	A"	592	592	15.50	0.47	0.75	0.86
15	A"	73	73	2.00	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	1.148	0.000
N2	0.000	0.573	0.000
C3	-0.541	-0.499	0.000
O4	-1.196	-1.478	0.000
H5	1.221	2.228	0.000
H6	1.863	0.845	0.885
H7	1.863	0.845	-0.885

	C1	N2	C3	O4	H5	H6	H7
C1		1.4316	2.4789	3.6309	1.0833	1.0860	1.0860
N2	1.4316		1.2013	2.3748	2.0560	2.0802	2.0802
C3	2.4789	1.2013		1.1780	3.2465	2.8930	2.8930
O4	3.6309	2.3748	1.1780		4.4244	3.9415	3.9415
H5	1.0833	2.0560	3.2465	4.4244		1.7629	1.7629
H6	1.0860	2.0802	2.8930	3.9415	1.7629		1.7696
H7	1.0860	2.0802	2.8930	3.9415	1.7629	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.459	N2	C1	H5	108.887
N2	C1	H6	110.684	N2	C1	H7	110.684
N2	C3	O4	173.053	H5	C1	H6	108.710
H5	C1	H7	108.710	H6	C1	H7	109.118

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)