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	hartrees
Energy at 0K	-207.466322
Energy at 298.15K
HF Energy	-206.818987
Nuclear repulsion energy	103.456751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	13.46
2	A'	3060	3060	46.04
3	A'	2344	2344	1288.78
4	A'	1512	1512	2.50
5	A'	1481	1481	10.37
6	A'	1455	1455	42.14
7	A'	1156	1156	27.11
8	A'	903	903	27.79
9	A'	666	666	31.63
10	A'	175	175	21.01
11	A"	3137	3137	18.24
12	A"	1507	1507	5.65
13	A"	1134	1134	0.55
14	A"	607	607	21.60
15	A"	60	60	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.404	1.013	0.000
N2	0.000	0.623	0.000
C3	-0.586	-0.440	0.000
O4	-1.274	-1.397	0.000
H5	1.457	2.110	0.000
H6	1.914	0.633	0.898
H7	1.914	0.633	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4568	2.4640	3.6026	1.0980	1.1011	1.1011
N2	1.4568		1.2140	2.3882	2.0820	2.1144	2.1144
C3	2.4640	1.2140		1.1785	3.2678	2.8652	2.8652
O4	3.6026	2.3882	1.1785		4.4451	3.8847	3.8847
H5	1.0980	2.0820	3.2678	4.4451		1.7881	1.7881
H6	1.1011	2.1144	2.8652	3.8847	1.7881		1.7967
H7	1.1011	2.1144	2.8652	3.8847	1.7881	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.409	N2	C1	H5	108.342
N2	C1	H6	110.742	N2	C1	H7	110.742
N2	C3	O4	173.166	H5	C1	H6	108.806
H5	C1	H7	108.806	H6	C1	H7	109.353

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)