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	hartrees
Energy at 0K	-207.432989
Energy at 298.15K
HF Energy	-206.799335
Nuclear repulsion energy	103.937801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3032	12.52
2	A'	3145	2930	46.98
3	A'	2420	2255	1386.13
4	A'	1568	1461	0.48
5	A'	1541	1435	11.92
6	A'	1518	1414	40.34
7	A'	1193	1112	28.48
8	A'	911	849	33.36
9	A'	645	601	37.39
10	A'	156	145	23.11
11	A"	3227	3006	18.36
12	A"	1562	1455	5.69
13	A"	1165	1085	0.87
14	A"	605	564	32.64
15	A"	55	51	2.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.348	1.103	0.000
N2	0.000	0.586	0.000
C3	-0.560	-0.477	0.000
O4	-1.225	-1.449	0.000
H5	1.301	2.186	0.000
H6	1.884	0.774	0.887
H7	1.884	0.774	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4439	2.4772	3.6239	1.0837	1.0869	1.0869
N2	1.4439		1.2013	2.3752	2.0618	2.0905	2.0905
C3	2.4772	1.2013		1.1778	3.2483	2.8849	2.8849
O4	3.6239	2.3752	1.1778		4.4260	3.9232	3.9232
H5	1.0837	2.0618	3.2483	4.4260		1.7660	1.7660
H6	1.0869	2.0905	2.8849	3.9232	1.7660		1.7738
H7	1.0869	2.0905	2.8849	3.9232	1.7660	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.754	N2	C1	H5	108.472
N2	C1	H6	110.590	N2	C1	H7	110.590
N2	C3	O4	173.414	H5	C1	H6	108.890
H5	C1	H7	108.890	H6	C1	H7	109.366

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)