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	hartrees
Energy at 0K	-207.747311
Energy at 298.15K
HF Energy	-206.875871
Nuclear repulsion energy	104.003300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3148
2	A'	3052	3052
3	A'	2323	2323
4	A'	1515	1515
5	A'	1477	1477
6	A'	1456	1456
7	A'	1162	1162
8	A'	887	887
9	A'	644	644
10	A'	179	179
11	A"	3122	3122
12	A"	1521	1521
13	A"	1141	1141
14	A"	594	594
15	A"	55	55

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	1.032	0.000
N2	0.000	0.612	0.000
C3	-0.575	-0.448	0.000
O4	-1.258	-1.405	0.000
H5	1.417	2.117	0.000
H6	1.898	0.667	0.887
H7	1.898	0.667	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4468	2.4559	3.5952	1.0852	1.0883	1.0883
N2	1.4468		1.2059	2.3776	2.0668	2.0958	2.0958
C3	2.4559	1.2059		1.1761	3.2474	2.8542	2.8542
O4	3.5952	2.3776	1.1761		4.4228	3.8784	3.8784
H5	1.0852	2.0668	3.2474	4.4228		1.7669	1.7669
H6	1.0883	2.0958	2.8542	3.8784	1.7669		1.7743
H7	1.0883	2.0958	2.8542	3.8784	1.7669	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.381	N2	C1	H5	108.581
N2	C1	H6	110.731	N2	C1	H7	110.731
N2	C3	O4	173.005	H5	C1	H6	108.769
H5	C1	H7	108.769	H6	C1	H7	109.211

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)