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	hartrees
Energy at 0K	-207.403550
Energy at 298.15K
HF Energy	-206.790998
Nuclear repulsion energy	103.277801

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'	3253	3046	13.26	73.56	0.69	0.81
2	A'	3135	2936	45.57	134.15	0.01	0.02
3	A'	2402	2250	771.17	0.47	0.13	0.23
4	A'	1559	1460	4.24	13.73	0.75	0.85
5	A'	1511	1415	31.05	10.08	0.69	0.82
6	A'	1486	1391	26.06	33.13	0.29	0.45
7	A'	1188	1113	20.62	3.52	0.60	0.75
8	A'	900	842	26.87	15.69	0.22	0.35
9	A'	619	580	24.18	0.53	0.56	0.72
10	A'	184	173	18.35	1.82	0.69	0.82
11	A"	3226	3021	18.02	61.57	0.75	0.86
12	A"	1565	1465	4.37	20.22	0.75	0.86
13	A"	1163	1089	0.18	3.16	0.75	0.86
14	A"	564	528	21.20	0.51	0.75	0.86
15	A"	70	66	2.55	1.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	1.097	0.000
N2	0.000	0.603	0.000
C3	-0.555	-0.479	0.000
O4	-1.239	-1.454	0.000
H5	1.326	2.182	0.000
H6	1.890	0.761	0.887
H7	1.890	0.761	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4428	2.4767	3.6389	1.0857	1.0888	1.0888
N2	1.4428		1.2164	2.4019	2.0620	2.0939	2.0939
C3	2.4767	1.2164		1.1913	3.2591	2.8814	2.8814
O4	3.6389	2.4019	1.1913		4.4503	3.9352	3.9352
H5	1.0857	2.0620	3.2591	4.4503		1.7677	1.7677
H6	1.0888	2.0939	2.8814	3.9352	1.7677		1.7743
H7	1.0888	2.0939	2.8814	3.9352	1.7677	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.143	N2	C1	H5	108.453
N2	C1	H6	110.832	N2	C1	H7	110.832
N2	C3	O4	172.089	H5	C1	H6	108.769
H5	C1	H7	108.769	H6	C1	H7	109.135

All results from a given calculation for CH₃NCO (methylisocyante)

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

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: MP2/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)