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	hartrees
Energy at 0K	-207.428612
Energy at 298.15K
HF Energy	-206.806472
Nuclear repulsion energy	103.904739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3013	15.86
2	A'	3096	2912	46.38
3	A'	2412	2268	1180.65
4	A'	1545	1453	6.69
5	A'	1499	1409	7.05
6	A'	1474	1386	47.89
7	A'	1166	1096	24.00
8	A'	934	879	30.28
9	A'	673	633	31.29
10	A'	176	166	19.32
11	A"	3176	2987	22.29
12	A"	1517	1427	5.10
13	A"	1136	1069	0.27
14	A"	609	573	26.77
15	A"	38	36	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.406	0.983	0.000
N2	0.000	0.631	0.000
C3	-0.590	-0.428	0.000
O4	-1.278	-1.376	0.000
H5	1.496	2.077	0.000
H6	1.915	0.593	0.896
H7	1.915	0.593	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4491	2.4437	3.5727	1.0983	1.1018	1.1018
N2	1.4491		1.2120	2.3789	2.0806	2.1145	2.1145
C3	2.4437	1.2120		1.1712	3.2596	2.8493	2.8493
O4	3.5727	2.3789	1.1712		4.4289	3.8566	3.8566
H5	1.0983	2.0806	3.2596	4.4289		1.7835	1.7835
H6	1.1018	2.1145	2.8493	3.8566	1.7835		1.7927
H7	1.1018	2.1145	2.8493	3.8566	1.7835	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	133.157	N2	C1	H5	108.738
N2	C1	H6	111.243	N2	C1	H7	111.243
N2	C3	O4	173.121	H5	C1	H6	108.317
H5	C1	H7	108.317	H6	C1	H7	108.893

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)