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	hartrees
Energy at 0K	-207.699034
Energy at 298.15K
HF Energy	-206.875767
Nuclear repulsion energy	104.042879

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'	3198	3198	8.67	66.57	0.67	0.80
2	A'	3090	3090	42.14	178.40	0.01	0.02
3	A'	2373	2373	935.43	0.99	0.06	0.11
4	A'	1525	1525	4.96	5.18	0.52	0.68
5	A'	1486	1486	14.67	11.89	0.42	0.59
6	A'	1468	1468	32.87	25.84	0.23	0.38
7	A'	1171	1171	19.83	1.46	0.63	0.78
8	A'	892	892	25.28	16.08	0.16	0.28
9	A'	643	643	25.37	0.43	0.74	0.85
10	A'	178	178	19.26	2.05	0.69	0.82
11	A"	3172	3172	12.26	59.82	0.75	0.86
12	A"	1530	1530	6.78	10.16	0.75	0.86
13	A"	1150	1150	0.09	0.93	0.75	0.86
14	A"	594	594	17.19	0.42	0.75	0.86
15	A"	62	62	1.85	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	1.083	0.000
N2	0.000	0.596	0.000
C3	-0.561	-0.470	0.000
O4	-1.232	-1.438	0.000
H5	1.334	2.165	0.000
H6	1.883	0.744	0.884
H7	1.883	0.744	-0.884

	C1	N2	C3	O4	H5	H6	H7
C1		1.4379	2.4647	3.6107	1.0824	1.0854	1.0854
N2	1.4379		1.2050	2.3784	2.0589	2.0856	2.0856
C3	2.4647	1.2050		1.1779	3.2454	2.8685	2.8685
O4	3.6107	2.3784	1.1779		4.4231	3.9045	3.9045
H5	1.0824	2.0589	3.2454	4.4231		1.7618	1.7618
H6	1.0854	2.0856	2.8685	3.9045	1.7618		1.7690
H7	1.0854	2.0856	2.8685	3.9045	1.7618	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.506	N2	C1	H5	108.738
N2	C1	H6	110.718	N2	C1	H7	110.718
N2	C3	O4	173.013	H5	C1	H6	108.731
H5	C1	H7	108.731	H6	C1	H7	109.155

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/Def2TZVPP

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: MP2=FULL/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)