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	hartrees
Energy at 0K	-207.587187
Energy at 298.15K
HF Energy	-206.859950
Nuclear repulsion energy	104.248864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3014	15.30
2	A'	3078	2917	44.60
3	A'	2391	2265	1213.76
4	A'	1542	1461	0.20
5	A'	1512	1433	14.04
6	A'	1498	1420	42.66
7	A'	1187	1125	25.39
8	A'	901	854	33.49
9	A'	664	629	35.03
10	A'	167	158	21.25
11	A"	3150	2984	21.88
12	A"	1530	1450	5.62
13	A"	1160	1099	1.07
14	A"	618	586	31.09
15	A"	61	58	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	1.058	0.000
N2	0.000	0.596	0.000
C3	-0.574	-0.455	0.000
O4	-1.240	-1.418	0.000
H5	1.368	2.145	0.000
H6	1.894	0.707	0.888
H7	1.894	0.707	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4446	2.4627	3.5973	1.0865	1.0901	1.0901
N2	1.4446		1.1979	2.3658	2.0664	2.0949	2.0949
C3	2.4627	1.1979		1.1712	3.2453	2.8692	2.8692
O4	3.5973	2.3658	1.1712		4.4160	3.8900	3.8900
H5	1.0865	2.0664	3.2453	4.4160		1.7697	1.7697
H6	1.0901	2.0949	2.8692	3.8900	1.7697		1.7767
H7	1.0901	2.0949	2.8692	3.8900	1.7697	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.294	N2	C1	H5	108.633
N2	C1	H6	110.707	N2	C1	H7	110.707
N2	C3	O4	173.969	H5	C1	H6	108.793
H5	C1	H7	108.793	H6	C1	H7	109.161

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)