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	hartrees
Energy at 0K	-207.574433
Energy at 298.15K
HF Energy	-206.860913
Nuclear repulsion energy	104.599697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2994	14.44
2	A'	3104	2898	43.37
3	A'	2435	2274	1395.51
4	A'	1570	1466	1.73
5	A'	1526	1425	7.59
6	A'	1510	1410	45.70
7	A'	1193	1114	26.16
8	A'	915	855	34.11
9	A'	674	629	38.51
10	A'	162	151	22.17
11	A"	3176	2966	20.74
12	A"	1535	1434	6.04
13	A"	1165	1088	0.99
14	A"	630	588	34.37
15	A"	57	53	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	1.061	0.000
N2	0.000	0.590	0.000
C3	-0.573	-0.457	0.000
O4	-1.234	-1.416	0.000
H5	1.356	2.146	0.000
H6	1.890	0.715	0.887
H7	1.890	0.715	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4412	2.4591	3.5880	1.0848	1.0884	1.0884
N2	1.4412		1.1930	2.3548	2.0640	2.0912	2.0912
C3	2.4591	1.1930		1.1649	3.2394	2.8677	2.8677
O4	3.5880	2.3548	1.1649		4.4038	3.8839	3.8839
H5	1.0848	2.0640	3.2394	4.4038		1.7659	1.7659
H6	1.0884	2.0912	2.8677	3.8839	1.7659		1.7733
H7	1.0884	2.0912	2.8677	3.8839	1.7659	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.786	N2	C1	H5	108.771
N2	C1	H6	110.753	N2	C1	H7	110.753
N2	C3	O4	174.120	H5	C1	H6	108.701
H5	C1	H7	108.701	H6	C1	H7	109.110

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP3=FULL/TZVP

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: MP3=FULL/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)