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	hartrees
Energy at 0K	-207.539753
Energy at 298.15K
HF Energy	-206.813748
Nuclear repulsion energy	104.092305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3020	11.65
2	A'	3091	2929	36.69
3	A'	2392	2266	984.35
4	A'	1537	1456	2.31
5	A'	1508	1428	10.20
6	A'	1489	1411	39.32
7	A'	1177	1115	20.77
8	A'	904	857	27.89
9	A'	668	633	30.52
10	A'	168	159	18.95
11	A"	3166	3000	15.11
12	A"	1539	1458	5.09
13	A"	1154	1094	0.19
14	A"	620	587	25.41
15	A"	46	44	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	1.060	0.000
N2	0.000	0.599	0.000
C3	-0.570	-0.460	0.000
O4	-1.243	-1.420	0.000
H5	1.368	2.149	0.000
H6	1.897	0.711	0.889
H7	1.897	0.711	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4433	2.4624	3.6010	1.0895	1.0921	1.0921
N2	1.4433		1.2023	2.3712	2.0676	2.0980	2.0980
C3	2.4624	1.2023		1.1730	3.2500	2.8717	2.8717
O4	3.6010	2.3712	1.1730		4.4227	3.8979	3.8979
H5	1.0895	2.0676	3.2500	4.4227		1.7717	1.7717
H6	1.0921	2.0980	2.8717	3.8979	1.7717		1.7789
H7	1.0921	2.0980	2.8717	3.8979	1.7717	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.922	N2	C1	H5	108.642
N2	C1	H6	110.927	N2	C1	H7	110.927
N2	C3	O4	173.265	H5	C1	H6	108.608
H5	C1	H7	108.608	H6	C1	H7	109.068

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)