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	hartrees
Energy at 0K	-206.044417
Energy at 298.15K
HF Energy	-205.619320
Nuclear repulsion energy	102.012330

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'	3187	3042	13.59	76.01	0.64	0.78
2	A'	3088	2948	34.26	120.15	0.01	0.03
3	A'	2355	2248	553.88	1.25	0.24	0.39
4	A'	1600	1527	7.42	22.87	0.75	0.86
5	A'	1531	1461	32.57	19.59	0.57	0.73
6	A'	1418	1353	23.96	29.08	0.28	0.44
7	A'	1189	1135	15.21	4.33	0.64	0.78
8	A'	819	782	29.23	15.82	0.24	0.38
9	A'	579	552	17.73	0.91	0.24	0.38
10	A'	189	180	17.41	1.54	0.75	0.86
11	A"	3153	3009	19.01	60.21	0.75	0.86
12	A"	1608	1535	6.64	27.77	0.75	0.86
13	A"	1178	1124	0.00	3.61	0.75	0.86
14	A"	515	491	16.53	0.39	0.75	0.86
15	A"	81	77	3.90	1.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	1.188	0.000
N2	0.000	0.575	0.000
C3	-0.537	-0.516	0.000
O4	-1.224	-1.513	0.000
H5	1.213	2.271	0.000
H6	1.896	0.890	0.892
H7	1.896	0.890	-0.892

	C1	N2	C3	O4	H5	H6	H7
C1		1.4695	2.5317	3.7210	1.0906	1.0945	1.0945
N2	1.4695		1.2157	2.4201	2.0859	2.1187	2.1187
C3	2.5317	1.2157		1.2108	3.2914	2.9483	2.9483
O4	3.7210	2.4201	1.2108		4.5014	4.0380	4.0380
H5	1.0906	2.0859	3.2914	4.5014		1.7801	1.7801
H6	1.0945	2.1187	2.9483	4.0380	1.7801		1.7843
H7	1.0945	2.1187	2.9483	4.0380	1.7801	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.889	N2	C1	H5	108.218
N2	C1	H6	110.593	N2	C1	H7	110.593
N2	C3	O4	171.669	H5	C1	H6	109.104
H5	C1	H7	109.104	H6	C1	H7	109.195

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)