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	hartrees
Energy at 0K	-207.510195
Energy at 298.15K
HF Energy	-206.815271
Nuclear repulsion energy	102.895097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3147	3053
2	A'	3040	2949
3	A'	2264	2197
4	A'	1487	1442
5	A'	1447	1403
6	A'	1423	1381
7	A'	1143	1109
8	A'	883	856
9	A'	640	621
10	A'	192	186
11	A"	3118	3025
12	A"	1493	1448
13	A"	1119	1086
14	A"	572	555
15	A"	59	57

Atom	x (Å)	y (Å)	z (Å)
C1	1.417	1.000	0.000
N2	0.000	0.638	0.000
C3	-0.586	-0.437	0.000
O4	-1.289	-1.395	0.000
H5	1.490	2.097	0.000
H6	1.919	0.608	0.900
H7	1.919	0.608	-0.900

	C1	N2	C3	O4	H5	H6	H7
C1		1.4621	2.4645	3.6139	1.0994	1.1029	1.1029
N2	1.4621		1.2243	2.4080	2.0852	2.1201	2.1201
C3	2.4645	1.2243		1.1892	3.2755	2.8595	2.8595
O4	3.6139	2.4080	1.1892		4.4635	3.8884	3.8884
H5	1.0994	2.0852	3.2755	4.4635		1.7919	1.7919
H6	1.1029	2.1201	2.8595	3.8884	1.7919		1.8003
H7	1.1029	2.1201	2.8595	3.8884	1.7919	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	132.893	N2	C1	H5	108.156
N2	C1	H6	110.712	N2	C1	H7	110.712
N2	C3	O4	172.299	H5	C1	H6	108.906
H5	C1	H7	108.906	H6	C1	H7	109.402

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)=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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)