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	hartrees
Energy at 0K	-207.517738
Energy at 298.15K
HF Energy	-206.870019
Nuclear repulsion energy	105.049973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3017	13.41
2	A'	3159	2927	40.89
3	A'	2468	2286	1405.22
4	A'	1596	1478	2.70
5	A'	1559	1444	10.48
6	A'	1526	1414	42.96
7	A'	1210	1121	24.12
8	A'	927	859	33.76
9	A'	694	643	41.60
10	A'	155	144	21.90
11	A"	3232	2994	17.80
12	A"	1579	1463	6.44
13	A"	1187	1100	0.41
14	A"	654	606	32.89
15	A"	20	19	2.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.336	1.094	0.000
N2	0.000	0.573	0.000
C3	-0.562	-0.471	0.000
O4	-1.210	-1.433	0.000
H5	1.291	2.171	0.000
H6	1.873	0.770	0.881
H7	1.873	0.770	-0.881

	C1	N2	C3	O4	H5	H6	H7
C1		1.4333	2.4596	3.5862	1.0786	1.0816	1.0816
N2	1.4333		1.1861	2.3427	2.0540	2.0795	2.0795
C3	2.4596	1.1861		1.1595	3.2271	2.8722	2.8722
O4	3.5862	2.3427	1.1595		4.3864	3.8904	3.8904
H5	1.0786	2.0540	3.2271	4.3864		1.7545	1.7545
H6	1.0816	2.0795	2.8722	3.8904	1.7545		1.7619
H7	1.0816	2.0795	2.8722	3.8904	1.7545	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.582	N2	C1	H5	108.888
N2	C1	H6	110.787	N2	C1	H7	110.787
N2	C3	O4	174.371	H5	C1	H6	108.624
H5	C1	H7	108.624	H6	C1	H7	109.076

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CID/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)