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	hartrees
Energy at 0K	-207.546750
Energy at 298.15K
HF Energy	-206.857621
Nuclear repulsion energy	103.733621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3163	3046
2	A'	3057	2945
3	A'	2331	2245
4	A'	1519	1463
5	A'	1489	1434
6	A'	1456	1403
7	A'	1173	1129
8	A'	886	853
9	A'	638	614
10	A'	178	172
11	A"	3130	3014
12	A"	1514	1459
13	A"	1145	1103
14	A"	583	562
15	A"	66	63

Atom	x (Å)	y (Å)	z (Å)
C1	1.397	1.017	0.000
N2	0.000	0.620	0.000
C3	-0.581	-0.440	0.000
O4	-1.269	-1.399	0.000
H5	1.445	2.105	0.000
H6	1.906	0.641	0.891
H7	1.906	0.641	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4523	2.4571	3.5976	1.0887	1.0925	1.0925
N2	1.4523		1.2091	2.3842	2.0721	2.1039	2.1039
C3	2.4571	1.2091		1.1795	3.2534	2.8547	2.8547
O4	3.5976	2.3842	1.1795		4.4318	3.8775	3.8775
H5	1.0887	2.0721	3.2534	4.4318		1.7741	1.7741
H6	1.0925	2.1039	2.8547	3.8775	1.7741		1.7812
H7	1.0925	2.1039	2.8547	3.8775	1.7741	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	134.609	N2	C1	H5	108.418
N2	C1	H6	110.734	N2	C1	H7	110.734
N2	C3	O4	173.057	H5	C1	H6	108.850
H5	C1	H7	108.850	H6	C1	H7	109.209

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD(T)/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: QCISD(T)/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)