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	hartrees
Energy at 0K	-207.422023
Energy at 298.15K
HF Energy	-206.794290
Nuclear repulsion energy	104.045480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3257	15.89
2	A'	3150	3150	42.62
3	A'	2451	2451	1192.78
4	A'	1578	1578	1.41
5	A'	1552	1552	8.12
6	A'	1525	1525	45.44
7	A'	1197	1197	25.08
8	A'	922	922	31.55
9	A'	652	652	35.97
10	A'	163	163	20.87
11	A"	3231	3231	20.73
12	A"	1575	1575	4.42
13	A"	1169	1169	0.54
14	A"	603	603	32.69
15	A"	47	47	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	1.092	0.000
N2	0.000	0.589	0.000
C3	-0.561	-0.473	0.000
O4	-1.228	-1.442	0.000
H5	1.316	2.176	0.000
H6	1.886	0.761	0.886
H7	1.886	0.761	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4415	2.4710	3.6159	1.0838	1.0867	1.0867
N2	1.4415		1.2014	2.3735	2.0615	2.0909	2.0909
C3	2.4710	1.2014		1.1763	3.2467	2.8804	2.8804
O4	3.6159	2.3735	1.1763		4.4228	3.9165	3.9165
H5	1.0838	2.0615	3.2467	4.4228		1.7638	1.7638
H6	1.0867	2.0909	2.8804	3.9165	1.7638		1.7710
H7	1.0867	2.0909	2.8804	3.9165	1.7638	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.272	N2	C1	H5	108.614
N2	C1	H6	110.813	N2	C1	H7	110.813
N2	C3	O4	173.248	H5	C1	H6	108.703
H5	C1	H7	108.703	H6	C1	H7	109.140

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)