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	hartrees
Energy at 0K	-207.051459
Energy at 298.15K
HF Energy	-206.678370
Nuclear repulsion energy	102.634428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3002	15.46
2	A'	3112	2910	38.91
3	A'	2422	2265	1143.64
4	A'	1585	1482	6.39
5	A'	1556	1456	40.22
6	A'	1502	1405	4.98
7	A'	1212	1134	15.34
8	A'	852	797	46.67
9	A'	558	522	44.85
10	A'	146	136	19.68
11	A"	3184	2977	20.52
12	A"	1592	1489	8.01
13	A"	1205	1127	0.82
14	A"	520	487	41.96
15	A"	67	63	7.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.058	1.468	0.000
N2	0.000	0.487	0.000
C3	-0.427	-0.627	0.000
O4	-0.971	-1.704	0.000
H5	0.614	2.464	0.000
H6	1.682	1.356	0.891
H7	1.682	1.356	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4431	2.5673	3.7648	1.0905	1.0938	1.0938
N2	1.4431		1.1921	2.3956	2.0706	2.0929	2.0929
C3	2.5673	1.1921		1.2066	3.2611	3.0287	3.0287
O4	3.7648	2.3956	1.2066		4.4587	4.1466	4.1466
H5	1.0905	2.0706	3.2611	4.4587		1.7780	1.7780
H6	1.0938	2.0929	3.0287	4.1466	1.7780		1.7829
H7	1.0938	2.0929	3.0287	4.1466	1.7780	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	153.820	N2	C1	H5	108.829
N2	C1	H6	110.419	N2	C1	H7	110.419
N2	C3	O4	174.183	H5	C1	H6	108.980
H5	C1	H7	108.980	H6	C1	H7	109.181

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)