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	hartrees
Energy at 0K	-207.466023
Energy at 298.15K
HF Energy	-206.837109
Nuclear repulsion energy	103.662855

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'	3205	3046	13.15	75.33	0.68	0.81
2	A'	3091	2937	45.86	143.85	0.01	0.02
3	A'	2389	2270	831.32	0.56	0.14	0.25
4	A'	1541	1464	7.07	9.79	0.72	0.84
5	A'	1501	1426	22.84	8.66	0.73	0.84
6	A'	1474	1400	24.25	30.39	0.28	0.43
7	A'	1176	1118	18.02	3.34	0.57	0.73
8	A'	898	854	27.51	16.51	0.21	0.35
9	A'	641	609	24.26	0.48	0.55	0.71
10	A'	184	175	19.32	1.72	0.70	0.82
11	A"	3176	3019	19.15	65.87	0.75	0.86
12	A"	1549	1472	7.69	15.18	0.75	0.86
13	A"	1156	1098	0.01	2.50	0.75	0.86
14	A"	585	556	19.38	0.52	0.75	0.86
15	A"	71	68	2.38	1.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.379	1.049	0.000
N2	0.000	0.612	0.000
C3	-0.570	-0.458	0.000
O4	-1.255	-1.419	0.000
H5	1.394	2.138	0.000
H6	1.899	0.690	0.890
H7	1.899	0.690	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4467	2.4642	3.6101	1.0883	1.0917	1.0917
N2	1.4467		1.2126	2.3877	2.0664	2.0989	2.0989
C3	2.4642	1.2126		1.1801	3.2551	2.8653	2.8653
O4	3.6101	2.3877	1.1801		4.4348	3.8978	3.8978
H5	1.0883	2.0664	3.2551	4.4348		1.7727	1.7727
H6	1.0917	2.0989	2.8653	3.8978	1.7727		1.7802
H7	1.0917	2.0989	2.8653	3.8978	1.7727	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	135.658	N2	C1	H5	108.380
N2	C1	H6	110.780	N2	C1	H7	110.780
N2	C3	O4	172.583	H5	C1	H6	108.808
H5	C1	H7	108.808	H6	C1	H7	109.235

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)