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	hartrees
Energy at 0K	-207.055945
Energy at 298.15K
HF Energy	-206.677954
Nuclear repulsion energy	102.530959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3008	15.63
2	A'	3109	2916	39.20
3	A'	2402	2253	1083.47
4	A'	1585	1486	6.51
5	A'	1555	1458	38.67
6	A'	1488	1396	4.33
7	A'	1211	1136	15.72
8	A'	849	796	45.71
9	A'	559	524	43.74
10	A'	150	141	19.53
11	A"	3181	2983	21.10
12	A"	1591	1492	7.89
13	A"	1203	1129	0.82
14	A"	518	486	41.00
15	A"	69	65	7.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.087	1.446	0.000
N2	0.000	0.494	0.000
C3	-0.438	-0.618	0.000
O4	-0.997	-1.689	0.000
H5	0.669	2.453	0.000
H6	1.707	1.318	0.892
H7	1.707	1.318	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4450	2.5658	3.7643	1.0903	1.0938	1.0938
N2	1.4450		1.1945	2.3996	2.0709	2.0947	2.0947
C3	2.5658	1.1945		1.2084	3.2645	3.0235	3.0235
O4	3.7643	2.3996	1.2084		4.4649	4.1408	4.1408
H5	1.0903	2.0709	3.2645	4.4649		1.7781	1.7781
H6	1.0938	2.0947	3.0235	4.1408	1.7781		1.7832
H7	1.0938	2.0947	3.0235	4.1408	1.7781	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	152.748	N2	C1	H5	108.730
N2	C1	H6	110.434	N2	C1	H7	110.434
N2	C3	O4	173.965	H5	C1	H6	109.001
H5	C1	H7	109.001	H6	C1	H7	109.209

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)