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	hartrees
Energy at 0K	-207.434681
Energy at 298.15K
HF Energy	-206.804554
Nuclear repulsion energy	103.392568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3043	17.21
2	A'	3064	2940	49.31
3	A'	2338	2243	932.47
4	A'	1506	1445	2.54
5	A'	1472	1413	8.49
6	A'	1462	1403	53.35
7	A'	1158	1111	21.95
8	A'	917	880	29.24
9	A'	658	631	26.75
10	A'	184	177	17.56
11	A"	3143	3016	24.21
12	A"	1509	1448	4.64
13	A"	1130	1084	0.34
14	A"	590	566	23.17
15	A"	48	46	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.416	0.974	0.000
N2	0.000	0.643	0.000
C3	-0.591	-0.425	0.000
O4	-1.289	-1.377	0.000
H5	1.518	2.071	0.000
H6	1.919	0.577	0.899
H7	1.919	0.577	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4543	2.4463	3.5840	1.1010	1.1045	1.1045
N2	1.4543		1.2199	2.3958	2.0842	2.1204	2.1204
C3	2.4463	1.2199		1.1808	3.2671	2.8478	2.8478
O4	3.5840	2.3958	1.1808		4.4458	3.8621	3.8621
H5	1.1010	2.0842	3.2671	4.4458		1.7894	1.7894
H6	1.1045	2.1204	2.8478	3.8621	1.7894		1.7982
H7	1.1045	2.1204	2.8478	3.8621	1.7894	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	132.146	N2	C1	H5	108.504
N2	C1	H6	111.185	N2	C1	H7	111.185
N2	C3	O4	172.715	H5	C1	H6	108.452
H5	C1	H7	108.452	H6	C1	H7	108.983

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)