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	hartrees
Energy at 0K	-207.484230
Energy at 298.15K
HF Energy	-206.818650
Nuclear repulsion energy	103.394343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3159	13.82
2	A'	3059	3059	46.62
3	A'	2322	2322	1196.11
4	A'	1506	1506	2.31
5	A'	1474	1474	11.59
6	A'	1451	1451	40.71
7	A'	1156	1156	25.88
8	A'	900	900	27.55
9	A'	662	662	29.77
10	A'	179	179	20.05
11	A"	3135	3135	18.87
12	A"	1507	1507	5.58
13	A"	1134	1134	0.54
14	A"	602	602	20.63
15	A"	62	62	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.406	1.008	0.000
N2	0.000	0.627	0.000
C3	-0.586	-0.438	0.000
O4	-1.277	-1.395	0.000
H5	1.467	2.103	0.000
H6	1.914	0.624	0.898
H7	1.914	0.624	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4570	2.4617	3.6020	1.0973	1.1003	1.1003
N2	1.4570		1.2156	2.3917	2.0809	2.1142	2.1142
C3	2.4617	1.2156		1.1806	3.2667	2.8611	2.8611
O4	3.6020	2.3917	1.1806		4.4460	3.8816	3.8816
H5	1.0973	2.0809	3.2667	4.4460		1.7871	1.7871
H6	1.1003	2.1142	2.8611	3.8816	1.7871		1.7957
H7	1.1003	2.1142	2.8611	3.8816	1.7871	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	133.977	N2	C1	H5	108.287
N2	C1	H6	110.751	N2	C1	H7	110.751
N2	C3	O4	173.038	H5	C1	H6	108.816
H5	C1	H7	108.816	H6	C1	H7	109.370

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCSD=FULL/daug-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: CCSD=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)