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	hartrees
Energy at 0K	-207.310574
Energy at 298.15K
HF Energy	-206.790306
Nuclear repulsion energy	104.243421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3022	15.36
2	A'	3169	2927	39.46
3	A'	2482	2293	1261.13
4	A'	1601	1479	1.33
5	A'	1574	1454	9.88
6	A'	1548	1430	42.03
7	A'	1217	1124	23.08
8	A'	927	856	37.26
9	A'	667	616	42.16
10	A'	156	145	21.77
11	A"	3246	2998	19.89
12	A"	1596	1474	5.67
13	A"	1192	1101	0.36
14	A"	625	577	38.78
15	A"	49	45	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	1.129	0.000
N2	0.000	0.572	0.000
C3	-0.553	-0.487	0.000
O4	-1.204	-1.463	0.000
H5	1.246	2.212	0.000
H6	1.874	0.818	0.887
H7	1.874	0.818	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4383	2.4786	3.6217	1.0854	1.0884	1.0884
N2	1.4383		1.1947	2.3638	2.0597	2.0881	2.0881
C3	2.4786	1.1947		1.1725	3.2437	2.8952	2.8952
O4	3.6217	2.3638	1.1725		4.4161	3.9322	3.9322
H5	1.0854	2.0597	3.2437	4.4161		1.7673	1.7673
H6	1.0884	2.0881	2.8952	3.9322	1.7673		1.7746
H7	1.0884	2.0881	2.8952	3.9322	1.7673	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.382	N2	C1	H5	108.597
N2	C1	H6	110.703	N2	C1	H7	110.703
N2	C3	O4	173.858	H5	C1	H6	108.784
H5	C1	H7	108.784	H6	C1	H7	109.224

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)