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	hartrees
Energy at 0K	-207.503168
Energy at 298.15K
HF Energy	-206.860699
Nuclear repulsion energy	104.554518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3000	14.72
2	A'	3105	2903	43.58
3	A'	2427	2270	1384.44
4	A'	1565	1464	1.70
5	A'	1524	1425	7.66
6	A'	1508	1410	46.67
7	A'	1191	1114	26.54
8	A'	916	857	34.20
9	A'	673	630	37.77
10	A'	164	153	21.95
11	A"	3177	2971	21.22
12	A"	1534	1435	5.89
13	A"	1163	1088	1.03
14	A"	626	585	33.96
15	A"	56	52	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	1.041	0.000
N2	0.000	0.597	0.000
C3	-0.577	-0.449	0.000
O4	-1.244	-1.404	0.000
H5	1.388	2.126	0.000
H6	1.895	0.685	0.887
H7	1.895	0.685	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4434	2.4546	3.5822	1.0854	1.0891	1.0891
N2	1.4434		1.1948	2.3569	2.0652	2.0939	2.0939
C3	2.4546	1.1948		1.1653	3.2395	2.8604	2.8604
O4	3.5822	2.3569	1.1653		4.4040	3.8733	3.8733
H5	1.0854	2.0652	3.2395	4.4040		1.7672	1.7672
H6	1.0891	2.0939	2.8604	3.8733	1.7672		1.7747
H7	1.0891	2.0939	2.8604	3.8733	1.7672	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.797	N2	C1	H5	108.679
N2	C1	H6	110.772	N2	C1	H7	110.772
N2	C3	O4	173.985	H5	C1	H6	108.717
H5	C1	H7	108.717	H6	C1	H7	109.133

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)