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	hartrees
Energy at 0K	-207.631755
Energy at 298.15K
HF Energy	-206.871579
Nuclear repulsion energy	104.333357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3034	10.55
2	A'	3074	2941	40.28
3	A'	2385	2282	1339.12
4	A'	1542	1476	1.69
5	A'	1513	1447	11.79
6	A'	1484	1420	37.80
7	A'	1174	1123	25.18
8	A'	902	863	28.83
9	A'	669	641	34.42
10	A'	162	155	21.81
11	A"	3147	3012	14.10
12	A"	1537	1471	6.83
13	A"	1152	1102	0.40
14	A"	622	595	23.57
15	A"	41	40	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	1.068	0.000
N2	0.000	0.591	0.000
C3	-0.570	-0.462	0.000
O4	-1.235	-1.423	0.000
H5	1.350	2.154	0.000
H6	1.890	0.724	0.888
H7	1.890	0.724	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4432	2.4642	3.5989	1.0861	1.0890	1.0890
N2	1.4432		1.1970	2.3626	2.0655	2.0924	2.0924
C3	2.4642	1.1970		1.1692	3.2448	2.8712	2.8712
O4	3.5989	2.3626	1.1692		4.4136	3.8941	3.8941
H5	1.0861	2.0655	3.2448	4.4136		1.7683	1.7683
H6	1.0890	2.0924	2.8712	3.8941	1.7683		1.7760
H7	1.0890	2.0924	2.8712	3.8941	1.7683	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.731	N2	C1	H5	108.674
N2	C1	H6	110.664	N2	C1	H7	110.664
N2	C3	O4	173.711	H5	C1	H6	108.772
H5	C1	H7	108.772	H6	C1	H7	109.247

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)