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	hartrees
Energy at 0K	-207.420586
Energy at 298.15K
HF Energy	-206.798478
Nuclear repulsion energy	103.659497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3045	13.29
2	A'	3122	2942	48.09
3	A'	2390	2252	1301.20
4	A'	1555	1466	1.79
5	A'	1523	1436	13.55
6	A'	1508	1421	39.63
7	A'	1188	1119	29.17
8	A'	904	852	32.95
9	A'	637	600	35.80
10	A'	162	153	22.76
11	A"	3204	3019	19.31
12	A"	1555	1465	5.29
13	A"	1159	1092	0.99
14	A"	587	553	30.77
15	A"	60	56	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	1.092	0.000
N2	0.000	0.594	0.000
C3	-0.562	-0.473	0.000
O4	-1.236	-1.445	0.000
H5	1.326	2.178	0.000
H6	1.890	0.755	0.889
H7	1.890	0.755	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4474	2.4782	3.6287	1.0861	1.0894	1.0894
N2	1.4474		1.2060	2.3836	2.0656	2.0952	2.0952
C3	2.4782	1.2060		1.1820	3.2546	2.8834	2.8834
O4	3.6287	2.3836	1.1820		4.4365	3.9243	3.9243
H5	1.0861	2.0656	3.2546	4.4365		1.7704	1.7704
H6	1.0894	2.0952	2.8834	3.9243	1.7704		1.7780
H7	1.0894	2.0952	2.8834	3.9243	1.7704	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.939	N2	C1	H5	108.395
N2	C1	H6	110.573	N2	C1	H7	110.573
N2	C3	O4	173.071	H5	C1	H6	108.936
H5	C1	H7	108.936	H6	C1	H7	109.386

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/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: CCD/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)