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	hartrees
Energy at 0K	-207.314658
Energy at 298.15K
HF Energy	-206.790144
Nuclear repulsion energy	104.182785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3026	15.99
2	A'	3166	2931	40.12
3	A'	2471	2288	1215.74
4	A'	1596	1478	1.31
5	A'	1570	1453	9.90
6	A'	1546	1432	42.63
7	A'	1216	1126	22.81
8	A'	925	857	37.13
9	A'	666	617	41.04
10	A'	160	148	21.31
11	A"	3241	3001	20.75
12	A"	1595	1477	5.52
13	A"	1191	1102	0.37
14	A"	622	576	38.07
15	A"	50	47	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.333	1.120	0.000
N2	0.000	0.576	0.000
C3	-0.556	-0.483	0.000
O4	-1.210	-1.457	0.000
H5	1.264	2.203	0.000
H6	1.878	0.803	0.887
H7	1.878	0.803	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4393	2.4770	3.6205	1.0855	1.0885	1.0885
N2	1.4393		1.1962	2.3663	2.0602	2.0893	2.0893
C3	2.4770	1.1962		1.1736	3.2445	2.8920	2.8920
O4	3.6205	2.3663	1.1736		4.4181	3.9285	3.9285
H5	1.0855	2.0602	3.2445	4.4181		1.7676	1.7676
H6	1.0885	2.0893	2.8920	3.9285	1.7676		1.7749
H7	1.0885	2.0893	2.8920	3.9285	1.7676	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.877	N2	C1	H5	108.561
N2	C1	H6	110.714	N2	C1	H7	110.714
N2	C3	O4	173.766	H5	C1	H6	108.788
H5	C1	H7	108.788	H6	C1	H7	109.227

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CISD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)