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	hartrees
Energy at 0K	-207.420450
Energy at 298.15K
HF Energy	-206.791406
Nuclear repulsion energy	103.392866

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'	3256	3043	13.11	73.34	0.69	0.81
2	A'	3137	2932	45.61	134.15	0.01	0.02
3	A'	2411	2253	776.94	0.49	0.11	0.20
4	A'	1562	1459	4.34	13.60	0.74	0.85
5	A'	1514	1415	30.65	10.07	0.69	0.82
6	A'	1491	1393	25.63	33.55	0.29	0.45
7	A'	1190	1112	20.35	3.44	0.61	0.75
8	A'	901	842	26.77	15.41	0.22	0.36
9	A'	623	582	24.36	0.51	0.56	0.72
10	A'	182	170	18.46	1.83	0.69	0.82
11	A"	3230	3018	17.75	61.46	0.75	0.86
12	A"	1568	1465	4.49	20.16	0.75	0.86
13	A"	1165	1088	0.17	3.10	0.75	0.86
14	A"	572	535	21.40	0.51	0.75	0.86
15	A"	70	65	2.52	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	1.099	0.000
N2	0.000	0.602	0.000
C3	-0.555	-0.479	0.000
O4	-1.235	-1.456	0.000
H5	1.320	2.183	0.000
H6	1.887	0.765	0.886
H7	1.887	0.765	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4406	2.4750	3.6355	1.0846	1.0877	1.0877
N2	1.4406		1.2147	2.3994	2.0598	2.0914	2.0914
C3	2.4750	1.2147		1.1900	3.2558	2.8804	2.8804
O4	3.6355	2.3994	1.1900		4.4458	3.9324	3.9324
H5	1.0846	2.0598	3.2558	4.4458		1.7657	1.7657
H6	1.0877	2.0914	2.8804	3.9324	1.7657		1.7722
H7	1.0877	2.0914	2.8804	3.9324	1.7657	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.370	N2	C1	H5	108.490
N2	C1	H6	110.850	N2	C1	H7	110.850
N2	C3	O4	172.345	H5	C1	H6	108.745
H5	C1	H7	108.745	H6	C1	H7	109.108

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)