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	hartrees
Energy at 0K	-207.519444
Energy at 298.15K
HF Energy	-206.859261
Nuclear repulsion energy	104.075316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3035	15.89
2	A'	3075	2937	46.24
3	A'	2365	2259	1116.53
4	A'	1535	1466	0.51
5	A'	1505	1438	25.46
6	A'	1489	1423	31.92
7	A'	1185	1132	24.74
8	A'	898	858	32.57
9	A'	655	626	33.11
10	A'	170	162	20.47
11	A"	3146	3005	22.81
12	A"	1528	1460	5.41
13	A"	1158	1106	1.11
14	A"	607	580	29.78
15	A"	66	63	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.376	1.049	0.000
N2	0.000	0.602	0.000
C3	-0.575	-0.452	0.000
O4	-1.248	-1.415	0.000
H5	1.387	2.137	0.000
H6	1.898	0.692	0.889
H7	1.898	0.692	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4464	2.4616	3.5991	1.0876	1.0912	1.0912
N2	1.4464		1.2011	2.3718	2.0684	2.0975	2.0975
C3	2.4616	1.2011		1.1743	3.2484	2.8661	2.8661
O4	3.5991	2.3718	1.1743		4.4221	3.8889	3.8889
H5	1.0876	2.0684	3.2484	4.4221		1.7715	1.7715
H6	1.0912	2.0975	2.8661	3.8889	1.7715		1.7784
H7	1.0912	2.0975	2.8661	3.8889	1.7715	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.606	N2	C1	H5	108.596
N2	C1	H6	110.723	N2	C1	H7	110.723
N2	C3	O4	173.646	H5	C1	H6	108.799
H5	C1	H7	108.799	H6	C1	H7	109.155

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)