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	hartrees
Energy at 0K	-207.457472
Energy at 298.15K
HF Energy	-206.802981
Nuclear repulsion energy	103.055029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3160	3012
2	A'	3049	2906
3	A'	2312	2204
4	A'	1492	1422
5	A'	1453	1385
6	A'	1441	1373
7	A'	1147	1094
8	A'	902	860
9	A'	641	611
10	A'	189	180
11	A"	3130	2983
12	A"	1499	1428
13	A"	1118	1066
14	A"	569	542
15	A"	40	38

Atom	x (Å)	y (Å)	z (Å)
C1	1.423	0.969	0.000
N2	0.000	0.650	0.000
C3	-0.590	-0.425	0.000
O4	-1.298	-1.376	0.000
H5	1.534	2.066	0.000
H6	1.923	0.566	0.900
H7	1.923	0.566	-0.900

	C1	N2	C3	O4	H5	H6	H7
C1		1.4586	2.4487	3.5924	1.1022	1.1057	1.1057
N2	1.4586		1.2265	2.4064	2.0873	2.1249	2.1249
C3	2.4487	1.2265		1.1857	3.2734	2.8471	2.8471
O4	3.5924	2.4064	1.1857		4.4572	3.8673	3.8673
H5	1.1022	2.0873	3.2734	4.4572		1.7918	1.7918
H6	1.1057	2.1249	2.8471	3.8673	1.7918		1.8006
H7	1.1057	2.1249	2.8471	3.8673	1.7918	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	131.356	N2	C1	H5	108.395
N2	C1	H6	111.175	N2	C1	H7	111.175
N2	C3	O4	172.046	H5	C1	H6	108.499
H5	C1	H7	108.499	H6	C1	H7	109.019

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)