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	hartrees
Energy at 0K	-207.380283
Energy at 298.15K
HF Energy	-206.789188
Nuclear repulsion energy	103.846087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3020	13.46
2	A'	3116	2925	37.65
3	A'	2440	2290	1185.53
4	A'	1570	1474	1.59
5	A'	1543	1448	9.65
6	A'	1516	1423	36.91
7	A'	1190	1117	23.12
8	A'	918	862	32.67
9	A'	649	609	35.91
10	A'	166	156	21.17
11	A"	3192	2996	17.79
12	A"	1565	1469	5.90
13	A"	1164	1092	0.18
14	A"	595	559	32.35
15	A"	52	49	2.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	1.086	0.000
N2	0.000	0.591	0.000
C3	-0.563	-0.471	0.000
O4	-1.236	-1.438	0.000
H5	1.327	2.176	0.000
H6	1.893	0.749	0.892
H7	1.893	0.749	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4455	2.4735	3.6194	1.0900	1.0931	1.0931
N2	1.4455		1.2029	2.3760	2.0671	2.0984	2.0984
C3	2.4735	1.2029		1.1775	3.2532	2.8839	2.8839
O4	3.6194	2.3760	1.1775		4.4307	3.9200	3.9200
H5	1.0900	2.0671	3.2532	4.4307		1.7752	1.7752
H6	1.0931	2.0984	2.8839	3.9200	1.7752		1.7830
H7	1.0931	2.0984	2.8839	3.9200	1.7752	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.937	N2	C1	H5	108.410
N2	C1	H6	110.738	N2	C1	H7	110.738
N2	C3	O4	173.090	H5	C1	H6	108.808
H5	C1	H7	108.808	H6	C1	H7	109.289

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)