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	hartrees
Energy at 0K	-207.505384
Energy at 298.15K
HF Energy	-206.857828
Nuclear repulsion energy	103.805801

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'	3210	3042	11.57	72.39	0.65	0.79
2	A'	3096	2935	46.68	169.04	0.01	0.02
3	A'	2386	2262	930.29	0.89	0.19	0.32
4	A'	1531	1451	2.53	6.53	0.64	0.78
5	A'	1498	1420	28.95	8.00	0.74	0.85
6	A'	1474	1397	27.15	35.39	0.25	0.41
7	A'	1182	1121	21.37	3.38	0.61	0.76
8	A'	891	845	29.09	16.92	0.17	0.29
9	A'	637	603	25.97	0.61	0.56	0.72
10	A'	181	171	19.69	2.46	0.73	0.84
11	A"	3179	3014	17.64	63.47	0.75	0.86
12	A"	1525	1446	6.10	14.55	0.75	0.86
13	A"	1157	1096	0.49	2.13	0.75	0.86
14	A"	588	558	21.61	0.56	0.75	0.86
15	A"	76	72	2.40	1.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	1.071	0.000
N2	0.000	0.602	0.000
C3	-0.566	-0.464	0.000
O4	-1.241	-1.433	0.000
H5	1.357	2.157	0.000
H6	1.891	0.724	0.888
H7	1.891	0.724	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4424	2.4664	3.6137	1.0859	1.0895	1.0895
N2	1.4424		1.2075	2.3839	2.0639	2.0929	2.0929
C3	2.4664	1.2075		1.1808	3.2513	2.8702	2.8702
O4	3.6137	2.3839	1.1808		4.4318	3.9054	3.9054
H5	1.0859	2.0639	3.2513	4.4318		1.7688	1.7688
H6	1.0895	2.0929	2.8702	3.9054	1.7688		1.7756
H7	1.0895	2.0929	2.8702	3.9054	1.7688	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.924	N2	C1	H5	108.608
N2	C1	H6	110.726	N2	C1	H7	110.726
N2	C3	O4	173.062	H5	C1	H6	108.795
H5	C1	H7	108.795	H6	C1	H7	109.143

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/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: MP2/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)