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	hartrees
Energy at 0K	-207.470005
Energy at 298.15K
HF Energy	-206.818548
Nuclear repulsion energy	103.667552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3190	12.91
2	A'	3085	3085	44.62
3	A'	2363	2363	1364.17
4	A'	1527	1527	2.42
5	A'	1489	1489	9.99
6	A'	1460	1460	40.24
7	A'	1159	1159	27.27
8	A'	910	910	27.90
9	A'	672	672	32.94
10	A'	174	174	21.06
11	A"	3162	3162	17.67
12	A"	1510	1510	6.06
13	A"	1136	1136	0.46
14	A"	613	613	23.31
15	A"	49	49	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.400	1.014	0.000
N2	0.000	0.620	0.000
C3	-0.585	-0.440	0.000
O4	-1.271	-1.395	0.000
H5	1.452	2.108	0.000
H6	1.912	0.636	0.897
H7	1.912	0.636	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4546	2.4609	3.5965	1.0961	1.0996	1.0996
N2	1.4546		1.2110	2.3819	2.0795	2.1119	2.1119
C3	2.4609	1.2110		1.1751	3.2629	2.8632	2.8632
O4	3.5965	2.3819	1.1751		4.4369	3.8803	3.8803
H5	1.0961	2.0795	3.2629	4.4369		1.7847	1.7847
H6	1.0996	2.1119	2.8632	3.8803	1.7847		1.7940
H7	1.0996	2.1119	2.8632	3.8803	1.7847	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.599	N2	C1	H5	108.404
N2	C1	H6	110.783	N2	C1	H7	110.783
N2	C3	O4	173.202	H5	C1	H6	108.744
H5	C1	H7	108.744	H6	C1	H7	109.330

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)