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	hartrees
Energy at 0K	-207.382978
Energy at 298.15K
HF Energy	-206.820842
Nuclear repulsion energy	104.120101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3243	14.48
2	A'	3141	3141	46.74
3	A'	2399	2399	1382.63
4	A'	1556	1556	2.67
5	A'	1524	1524	11.20
6	A'	1495	1495	44.58
7	A'	1190	1190	26.68
8	A'	925	925	32.63
9	A'	691	691	36.51
10	A'	174	174	21.12
11	A"	3218	3218	19.43
12	A"	1549	1549	6.14
13	A"	1168	1168	0.58
14	A"	639	639	27.38
15	A"	55	55	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.389	1.023	0.000
N2	0.000	0.611	0.000
C3	-0.583	-0.442	0.000
O4	-1.258	-1.398	0.000
H5	1.426	2.113	0.000
H6	1.903	0.653	0.892
H7	1.903	0.653	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4487	2.4568	3.5869	1.0904	1.0935	1.0935
N2	1.4487		1.2040	2.3703	2.0703	2.1017	2.1017
C3	2.4568	1.2040		1.1699	3.2499	2.8593	2.8593
O4	3.5869	2.3703	1.1699		4.4186	3.8720	3.8720
H5	1.0904	2.0703	3.2499	4.4186		1.7755	1.7755
H6	1.0935	2.1017	2.8593	3.8720	1.7755		1.7840
H7	1.0935	2.1017	2.8593	3.8720	1.7755	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.489	N2	C1	H5	108.427
N2	C1	H6	110.752	N2	C1	H7	110.752
N2	C3	O4	173.768	H5	C1	H6	108.772
H5	C1	H7	108.772	H6	C1	H7	109.315

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CISD/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: CISD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)