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	hartrees
Energy at 0K	-206.035225
Energy at 298.15K
HF Energy	-205.624239
Nuclear repulsion energy	102.836124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	15.68
2	A'	3075	3075	32.59
3	A'	2438	2438	967.53
4	A'	1591	1591	5.67
5	A'	1538	1538	37.73
6	A'	1499	1499	8.51
7	A'	1192	1192	16.17
8	A'	839	839	42.40
9	A'	569	569	33.85
10	A'	139	139	19.22
11	A"	3131	3131	19.99
12	A"	1601	1601	7.04
13	A"	1179	1179	0.15
14	A"	528	528	33.13
15	A"	51	51	5.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	1.344	0.000
N2	0.000	0.511	0.000
C3	-0.484	-0.577	0.000
O4	-1.093	-1.608	0.000
H5	0.890	2.393	0.000
H6	1.798	1.147	0.893
H7	1.798	1.147	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4558	2.5509	3.7344	1.0921	1.0956	1.0956
N2	1.4558		1.1911	2.3845	2.0818	2.1057	2.1057
C3	2.5509	1.1911		1.1973	3.2727	2.9964	2.9964
O4	3.7344	2.3845	1.1973		4.4656	4.0923	4.0923
H5	1.0921	2.0818	3.2727	4.4656		1.7811	1.7811
H6	1.0956	2.1057	2.9964	4.0923	1.7811		1.7860
H7	1.0956	2.1057	2.9964	4.0923	1.7811	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	148.876	N2	C1	H5	108.746
N2	C1	H6	110.443	N2	C1	H7	110.443
N2	C3	O4	173.400	H5	C1	H6	108.999
H5	C1	H7	108.999	H6	C1	H7	109.180

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)