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	hartrees
Energy at 0K	-207.678548
Energy at 298.15K
HF Energy	-206.869718
Nuclear repulsion energy	103.767397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	3146
2	A'	3048	3048
3	A'	2315	2315
4	A'	1514	1514
5	A'	1473	1473
6	A'	1450	1450
7	A'	1159	1159
8	A'	882	882
9	A'	647	647
10	A'	178	178
11	A"	3119	3119
12	A"	1520	1520
13	A"	1135	1135
14	A"	588	588
15	A"	75	75

Atom	x (Å)	y (Å)	z (Å)
C1	1.391	1.029	0.000
N2	0.000	0.615	0.000
C3	-0.577	-0.447	0.000
O4	-1.264	-1.405	0.000
H5	1.426	2.117	0.000
H6	1.902	0.660	0.890
H7	1.902	0.660	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4513	2.4602	3.6019	1.0880	1.0912	1.0912
N2	1.4513		1.2087	2.3826	2.0709	2.1008	2.1008
C3	2.4602	1.2087		1.1786	3.2535	2.8574	2.8574
O4	3.6019	2.3826	1.1786		4.4313	3.8834	3.8834
H5	1.0880	2.0709	3.2535	4.4313		1.7726	1.7726
H6	1.0912	2.1008	2.8574	3.8834	1.7726		1.7807
H7	1.0912	2.1008	2.8574	3.8834	1.7726	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.104	N2	C1	H5	108.428
N2	C1	H6	110.635	N2	C1	H7	110.635
N2	C3	O4	172.860	H5	C1	H6	108.868
H5	C1	H7	108.868	H6	C1	H7	109.363

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD(T)/daug-cc-pVTZ

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: CCSD(T)/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)