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	hartrees
Energy at 0K	-207.112224
Energy at 298.15K
HF Energy	-206.673674
Nuclear repulsion energy	101.675672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3011	15.87
2	A'	3024	2914	41.11
3	A'	2282	2199	835.15
4	A'	1547	1491	6.33
5	A'	1511	1456	33.96
6	A'	1410	1359	3.87
7	A'	1176	1133	19.13
8	A'	825	795	34.77
9	A'	542	522	33.76
10	A'	174	168	19.29
11	A"	3093	2981	22.29
12	A"	1553	1497	7.07
13	A"	1165	1123	0.70
14	A"	476	458	30.00
15	A"	79	77	5.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.220	1.334	0.000
N2	0.000	0.534	0.000
C3	-0.485	-0.576	0.000
O4	-1.123	-1.617	0.000
H5	0.937	2.395	0.000
H6	1.821	1.123	0.898
H7	1.821	1.123	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4589	2.5604	3.7684	1.0973	1.1013	1.1013
N2	1.4589		1.2114	2.4267	2.0826	2.1140	2.1140
C3	2.5604	1.2114		1.2211	3.2929	3.0016	3.0016
O4	3.7684	2.4267	1.2211		4.5092	4.1208	4.1208
H5	1.0973	2.0826	3.2929	4.5092		1.7907	1.7907
H6	1.1013	2.1140	3.0016	4.1208	1.7907		1.7963
H7	1.1013	2.1140	3.0016	4.1208	1.7907	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	146.861	N2	C1	H5	108.288
N2	C1	H6	110.550	N2	C1	H7	110.550
N2	C3	O4	172.085	H5	C1	H6	109.067
H5	C1	H7	109.067	H6	C1	H7	109.285

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)