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	hartrees
Energy at 0K	-207.624060
Energy at 298.15K
HF Energy	-206.877918
Nuclear repulsion energy	104.592134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	11.63
2	A'	3098	3098	39.28
3	A'	2408	2408	1348.69
4	A'	1556	1556	2.74
5	A'	1516	1516	9.85
6	A'	1489	1489	38.68
7	A'	1178	1178	24.39
8	A'	915	915	29.69
9	A'	677	677	35.16
10	A'	167	167	21.15
11	A"	3169	3169	15.65
12	A"	1537	1537	6.52
13	A"	1154	1154	0.32
14	A"	627	627	26.49
15	A"	41	41	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.372	1.043	0.000
N2	0.000	0.597	0.000
C3	-0.574	-0.452	0.000
O4	-1.245	-1.404	0.000
H5	1.387	2.127	0.000
H6	1.893	0.689	0.886
H7	1.893	0.689	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4424	2.4540	3.5823	1.0841	1.0870	1.0870
N2	1.4424		1.1958	2.3564	2.0650	2.0918	2.0918
C3	2.4540	1.1958		1.1644	3.2399	2.8587	2.8587
O4	3.5823	2.3564	1.1644		4.4037	3.8739	3.8739
H5	1.0841	2.0650	3.2399	4.4037		1.7634	1.7634
H6	1.0870	2.0918	2.8587	3.8739	1.7634		1.7715
H7	1.0870	2.0918	2.8587	3.8739	1.7634	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.722	N2	C1	H5	108.810
N2	C1	H6	110.796	N2	C1	H7	110.796
N2	C3	O4	173.559	H5	C1	H6	108.621
H5	C1	H7	108.621	H6	C1	H7	109.142

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)