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	hartrees
Energy at 0K	-207.466481
Energy at 298.15K
HF Energy	-206.803276
Nuclear repulsion energy	103.116540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3166	3036
2	A'	3055	2930
3	A'	2319	2224
4	A'	1495	1434
5	A'	1456	1396
6	A'	1445	1386
7	A'	1149	1102
8	A'	903	866
9	A'	641	615
10	A'	188	181
11	A"	3136	3007
12	A"	1501	1439
13	A"	1120	1074
14	A"	570	547
15	A"	41	39

Atom	x (Å)	y (Å)	z (Å)
C1	1.419	0.976	0.000
N2	0.000	0.647	0.000
C3	-0.588	-0.428	0.000
O4	-1.294	-1.380	0.000
H5	1.522	2.073	0.000
H6	1.921	0.578	0.899
H7	1.921	0.578	-0.899

	C1	N2	C3	O4	H5	H6	H7
C1		1.4567	2.4496	3.5935	1.1012	1.1047	1.1047
N2	1.4567		1.2253	2.4048	2.0856	2.1226	2.1226
C3	2.4496	1.2253		1.1852	3.2721	2.8490	2.8490
O4	3.5935	2.4048	1.1852		4.4556	3.8704	3.8704
H5	1.1012	2.0856	3.2721	4.4556		1.7900	1.7900
H6	1.1047	2.1226	2.8490	3.8704	1.7900		1.7986
H7	1.1047	2.1226	2.8490	3.8704	1.7900	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	131.748	N2	C1	H5	108.445
N2	C1	H6	111.184	N2	C1	H7	111.184
N2	C3	O4	172.097	H5	C1	H6	108.479
H5	C1	H7	108.479	H6	C1	H7	108.992

All results from a given calculation for CH₃NCO (methylisocyante)

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

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)