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	hartrees
Energy at 0K	-207.766202
Energy at 298.15K
HF Energy	-206.864762
Nuclear repulsion energy	103.667198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3161	3161
2	A'	3061	3061
3	A'	2320	2320
4	A'	1517	1517
5	A'	1472	1472
6	A'	1435	1435
7	A'	1162	1162
8	A'	878	878
9	A'	629	629
10	A'	180	180
11	A"	3136	3136
12	A"	1524	1524
13	A"	1141	1141
14	A"	579	579
15	A"	74	74

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	1.078	0.000
N2	0.000	0.602	0.000
C3	-0.562	-0.470	0.000
O4	-1.241	-1.438	0.000
H5	1.350	2.165	0.000
H6	1.892	0.735	0.888
H7	1.892	0.735	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4423	2.4692	3.6201	1.0869	1.0899	1.0899
N2	1.4423		1.2105	2.3881	2.0650	2.0939	2.0939
C3	2.4692	1.2105		1.1826	3.2554	2.8740	2.8740
O4	3.6201	2.3881	1.1826		4.4379	3.9144	3.9144
H5	1.0869	2.0650	3.2554	4.4379		1.7690	1.7690
H6	1.0899	2.0939	2.8740	3.9144	1.7690		1.7762
H7	1.0899	2.0939	2.8740	3.9144	1.7690	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.945	N2	C1	H5	108.647
N2	C1	H6	110.795	N2	C1	H7	110.795
N2	C3	O4	172.635	H5	C1	H6	108.707
H5	C1	H7	108.707	H6	C1	H7	109.138

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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: MP4=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)