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	hartrees
Energy at 0K	-207.101510
Energy at 298.15K
HF Energy	-206.675643
Nuclear repulsion energy	102.026538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3004	15.66
2	A'	3033	2910	39.66
3	A'	2350	2255	1035.76
4	A'	1550	1487	5.80
5	A'	1518	1457	37.57
6	A'	1460	1401	4.48
7	A'	1181	1134	19.41
8	A'	839	805	38.57
9	A'	543	521	37.25
10	A'	164	157	20.59
11	A"	3103	2977	21.08
12	A"	1556	1493	7.34
13	A"	1172	1124	0.72
14	A"	486	467	32.97
15	A"	75	72	6.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	1.386	0.000
N2	0.000	0.514	0.000
C3	-0.464	-0.597	0.000
O4	-1.070	-1.649	0.000
H5	0.818	2.428	0.000
H6	1.776	1.212	0.898
H7	1.776	1.212	-0.898

	C1	N2	C3	O4	H5	H6	H7
C1		1.4532	2.5648	3.7677	1.0974	1.1010	1.1010
N2	1.4532		1.2042	2.4132	2.0812	2.1085	2.1085
C3	2.5648	1.2042		1.2139	3.2854	3.0155	3.0155
O4	3.7677	2.4132	1.2139		4.4927	4.1337	4.1337
H5	1.0974	2.0812	3.2854	4.4927		1.7897	1.7897
H6	1.1010	2.1085	3.0155	4.1337	1.7897		1.7951
H7	1.1010	2.1085	3.0155	4.1337	1.7897	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	149.523	N2	C1	H5	108.562
N2	C1	H6	110.516	N2	C1	H7	110.516
N2	C3	O4	172.677	H5	C1	H6	108.999
H5	C1	H7	108.999	H6	C1	H7	109.214

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)