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	hartrees
Energy at 0K	-207.385747
Energy at 298.15K
HF Energy	-206.788620
Nuclear repulsion energy	103.664450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3021	14.47
2	A'	3089	2924	39.09
3	A'	2425	2295	1114.72
4	A'	1557	1473	1.86
5	A'	1531	1449	9.36
6	A'	1508	1428	38.33
7	A'	1184	1121	22.88
8	A'	911	862	31.84
9	A'	645	610	34.88
10	A'	165	157	21.22
11	A"	3166	2996	18.72
12	A"	1557	1473	5.66
13	A"	1159	1097	0.20
14	A"	592	560	31.02
15	A"	54	51	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	1.095	0.000
N2	0.000	0.591	0.000
C3	-0.562	-0.475	0.000
O4	-1.233	-1.446	0.000
H5	1.318	2.186	0.000
H6	1.894	0.760	0.893
H7	1.894	0.760	-0.893

	C1	N2	C3	O4	H5	H6	H7
C1		1.4458	2.4775	3.6270	1.0921	1.0952	1.0952
N2	1.4458		1.2049	2.3812	2.0694	2.1004	2.1004
C3	2.4775	1.2049		1.1806	3.2582	2.8896	2.8896
O4	3.6270	2.3812	1.1806		4.4388	3.9294	3.9294
H5	1.0921	2.0694	3.2582	4.4388		1.7785	1.7785
H6	1.0952	2.1004	2.8896	3.9294	1.7785		1.7859
H7	1.0952	2.1004	2.8896	3.9294	1.7785	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.164	N2	C1	H5	108.452
N2	C1	H6	110.750	N2	C1	H7	110.750
N2	C3	O4	173.088	H5	C1	H6	108.799
H5	C1	H7	108.799	H6	C1	H7	109.242

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)