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	hartrees
Energy at 0K	-207.895072
Energy at 298.15K
HF Energy	-207.658128
Nuclear repulsion energy	103.953300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3166	3021	13.92	79.28	0.63	0.77
2	A'	3066	2926	46.73	181.70	0.01	0.02
3	A'	2375	2266	994.94	1.38	0.03	0.06
4	A'	1523	1454	1.48	6.17	0.52	0.68
5	A'	1493	1425	20.90	11.44	0.58	0.74
6	A'	1472	1404	29.23	31.45	0.27	0.43
7	A'	1172	1118	18.24	3.17	0.65	0.78
8	A'	874	834	32.42	11.07	0.17	0.29
9	A'	638	609	29.49	0.57	0.61	0.76
10	A'	174	166	18.00	2.32	0.73	0.84
11	A"	3134	2991	20.29	71.20	0.75	0.86
12	A"	1522	1453	6.81	15.02	0.75	0.86
13	A"	1147	1094	0.22	2.06	0.75	0.86
14	A"	596	569	26.11	0.73	0.75	0.86
15	A"	61	58	2.62	1.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	1.126	0.000
N2	0.000	0.577	0.000
C3	-0.555	-0.486	0.000
O4	-1.210	-1.464	0.000
H5	1.264	2.209	0.000
H6	1.880	0.811	0.888
H7	1.880	0.811	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4405	2.4818	3.6291	1.0859	1.0896	1.0896
N2	1.4405		1.1996	2.3733	2.0641	2.0921	2.0921
C3	2.4818	1.1996		1.1772	3.2517	2.8983	2.8983
O4	3.6291	2.3733	1.1772		4.4289	3.9386	3.9386
H5	1.0859	2.0641	3.2517	4.4289		1.7675	1.7675
H6	1.0896	2.0921	2.8983	3.9386	1.7675		1.7751
H7	1.0896	2.0921	2.8983	3.9386	1.7675	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.951	N2	C1	H5	108.759
N2	C1	H6	110.798	N2	C1	H7	110.798
N2	C3	O4	173.779	H5	C1	H6	108.671
H5	C1	H7	108.671	H6	C1	H7	109.091

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=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: B2PLYP=FULL/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)