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	hartrees
Energy at 0K	-207.431603
Energy at 298.15K
HF Energy	-206.805090
Nuclear repulsion energy	103.504282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3007	16.89
2	A'	3067	2905	47.92
3	A'	2360	2236	1014.18
4	A'	1512	1432	3.46
5	A'	1482	1404	8.83
6	A'	1464	1387	52.05
7	A'	1159	1098	22.95
8	A'	920	871	29.95
9	A'	663	628	28.07
10	A'	182	172	18.26
11	A"	3145	2980	23.74
12	A"	1509	1430	4.69
13	A"	1130	1071	0.34
14	A"	596	565	23.95
15	A"	45	42	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	0.977	0.000
N2	0.000	0.639	0.000
C3	-0.591	-0.426	0.000
O4	-1.286	-1.377	0.000
H5	1.513	2.073	0.000
H6	1.919	0.580	0.899
H7	1.919	0.580	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4538	2.4467	3.5819	1.1009	1.1043	1.1043
N2	1.4538		1.2179	2.3914	2.0841	2.1196	2.1196
C3	2.4467	1.2179		1.1781	3.2662	2.8493	2.8493
O4	3.5819	2.3914	1.1781		4.4423	3.8613	3.8613
H5	1.1009	2.0841	3.2662	4.4423		1.7891	1.7891
H6	1.1043	2.1196	2.8493	3.8613	1.7891		1.7979
H7	1.1043	2.1196	2.8493	3.8613	1.7891	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	132.439	N2	C1	H5	108.544
N2	C1	H6	111.172	N2	C1	H7	111.172
N2	C3	O4	172.863	H5	C1	H6	108.447
H5	C1	H7	108.447	H6	C1	H7	108.980

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)