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	hartrees
Energy at 0K	-207.417299
Energy at 298.15K
HF Energy	-206.792966
Nuclear repulsion energy	103.639458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3006	17.56
2	A'	3118	2908	44.42
3	A'	2395	2233	1022.46
4	A'	1560	1455	2.20
5	A'	1522	1419	13.09
6	A'	1508	1406	43.22
7	A'	1189	1109	24.31
8	A'	910	848	30.80
9	A'	642	598	32.26
10	A'	172	160	19.64
11	A"	3197	2981	23.02
12	A"	1565	1460	3.94
13	A"	1162	1083	0.62
14	A"	585	545	29.55
15	A"	57	54	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	1.074	0.000
N2	0.000	0.602	0.000
C3	-0.565	-0.466	0.000
O4	-1.245	-1.435	0.000
H5	1.355	2.161	0.000
H6	1.896	0.729	0.888
H7	1.896	0.729	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4464	2.4714	3.6215	1.0867	1.0898	1.0898
N2	1.4464		1.2085	2.3866	2.0659	2.0978	2.0978
C3	2.4714	1.2085		1.1828	3.2544	2.8772	2.8772
O4	3.6215	2.3866	1.1828		4.4371	3.9163	3.9163
H5	1.0867	2.0659	3.2544	4.4371		1.7692	1.7692
H6	1.0898	2.0978	2.8772	3.9163	1.7692		1.7761
H7	1.0898	2.0978	2.8772	3.9163	1.7692	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.961	N2	C1	H5	108.449
N2	C1	H6	110.832	N2	C1	H7	110.832
N2	C3	O4	172.837	H5	C1	H6	108.757
H5	C1	H7	108.757	H6	C1	H7	109.161

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD/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: CCSD/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)