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	hartrees
Energy at 0K	-207.540990
Energy at 298.15K
HF Energy	-206.837416
Nuclear repulsion energy	103.744950

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'	3208	3038	12.97	75.53	0.68	0.81
2	A'	3094	2930	45.80	144.52	0.01	0.02
3	A'	2397	2270	837.57	0.59	0.11	0.20
4	A'	1542	1460	7.04	9.62	0.71	0.83
5	A'	1503	1423	22.32	8.65	0.74	0.85
6	A'	1479	1401	23.83	31.31	0.28	0.44
7	A'	1177	1115	17.75	3.25	0.57	0.73
8	A'	901	853	27.44	16.20	0.21	0.35
9	A'	643	609	24.42	0.47	0.54	0.70
10	A'	183	173	19.42	1.73	0.70	0.82
11	A"	3179	3011	18.84	66.12	0.75	0.86
12	A"	1550	1468	7.86	15.21	0.75	0.86
13	A"	1157	1096	0.00	2.43	0.75	0.86
14	A"	590	558	19.57	0.52	0.75	0.86
15	A"	71	67	2.40	1.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	1.057	0.000
N2	0.000	0.609	0.000
C3	-0.569	-0.461	0.000
O4	-1.250	-1.423	0.000
H5	1.380	2.145	0.000
H6	1.896	0.702	0.890
H7	1.896	0.702	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4442	2.4643	3.6098	1.0880	1.0914	1.0914
N2	1.4442		1.2111	2.3855	2.0652	2.0968	2.0968
C3	2.4643	1.2111		1.1793	3.2537	2.8672	2.8672
O4	3.6098	2.3855	1.1793		4.4327	3.8999	3.8999
H5	1.0880	2.0652	3.2537	4.4327		1.7717	1.7717
H6	1.0914	2.0968	2.8672	3.8999	1.7717		1.7791
H7	1.0914	2.0968	2.8672	3.8999	1.7717	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.096	N2	C1	H5	108.467
N2	C1	H6	110.805	N2	C1	H7	110.805
N2	C3	O4	172.727	H5	C1	H6	108.764
H5	C1	H7	108.764	H6	C1	H7	109.184

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)