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	hartrees
Energy at 0K	-205.995870
Energy at 298.15K
HF Energy	-205.625308
Nuclear repulsion energy	103.062928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	2980	16.01
2	A'	3117	2900	31.98
3	A'	2478	2306	983.19
4	A'	1611	1499	6.06
5	A'	1559	1451	37.86
6	A'	1514	1409	8.59
7	A'	1211	1127	13.38
8	A'	841	782	47.47
9	A'	584	543	38.50
10	A'	126	117	18.58
11	A"	3175	2954	20.12
12	A"	1620	1508	7.30
13	A"	1200	1116	0.18
14	A"	553	515	38.32
15	A"	46	43	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.120	1.412	0.000
N2	0.000	0.491	0.000
C3	-0.457	-0.603	0.000
O4	-1.023	-1.656	0.000
H5	0.738	2.431	0.000
H6	1.735	1.263	0.890
H7	1.735	1.263	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4498	2.5582	3.7417	1.0887	1.0921	1.0921
N2	1.4498		1.1851	2.3778	2.0762	2.0970	2.0970
C3	2.5582	1.1851		1.1954	3.2609	3.0128	3.0128
O4	3.7417	2.3778	1.1954		4.4503	4.1126	4.1126
H5	1.0887	2.0762	3.2609	4.4503		1.7753	1.7753
H6	1.0921	2.0970	3.0128	4.1126	1.7753		1.7798
H7	1.0921	2.0970	3.0128	4.1126	1.7753	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	152.142	N2	C1	H5	108.916
N2	C1	H6	110.384	N2	C1	H7	110.384
N2	C3	O4	174.474	H5	C1	H6	108.989
H5	C1	H7	108.989	H6	C1	H7	109.149

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)