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	hartrees
Energy at 0K	-207.432634
Energy at 298.15K
HF Energy	-206.796222
Nuclear repulsion energy	103.243771

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'	3255	3057	9.61	71.73	0.69	0.82
2	A'	3133	2943	50.14	161.15	0.01	0.02
3	A'	2376	2231	944.04	1.23	0.33	0.50
4	A'	1551	1456	5.69	7.47	0.74	0.85
5	A'	1507	1415	31.47	6.89	0.75	0.85
6	A'	1475	1385	18.65	36.37	0.25	0.40
7	A'	1185	1113	23.47	2.44	0.65	0.79
8	A'	889	835	28.75	19.48	0.15	0.26
9	A'	615	577	25.23	0.73	0.58	0.73
10	A'	178	167	20.49	2.76	0.75	0.86
11	A"	3226	3030	15.24	68.26	0.75	0.86
12	A"	1553	1459	5.96	13.56	0.75	0.86
13	A"	1159	1088	0.41	1.48	0.75	0.86
14	A"	572	538	20.75	0.44	0.75	0.86
15	A"	76	72	2.78	1.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	1.106	0.000
N2	0.000	0.600	0.000
C3	-0.554	-0.481	0.000
O4	-1.234	-1.461	0.000
H5	1.312	2.190	0.000
H6	1.885	0.773	0.888
H7	1.885	0.773	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4441	2.4812	3.6443	1.0844	1.0878	1.0878
N2	1.4441		1.2154	2.4024	2.0609	2.0911	2.0911
C3	2.4812	1.2154		1.1924	3.2584	2.8832	2.8832
O4	3.6443	2.4024	1.1924		4.4507	3.9379	3.9379
H5	1.0844	2.0609	3.2584	4.4507		1.7681	1.7681
H6	1.0878	2.0911	2.8832	3.9379	1.7681		1.7753
H7	1.0878	2.0911	2.8832	3.9379	1.7681	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.643	N2	C1	H5	108.345
N2	C1	H6	110.572	N2	C1	H7	110.572
N2	C3	O4	172.385	H5	C1	H6	108.967
H5	C1	H7	108.967	H6	C1	H7	109.379

All results from a given calculation for CH₃NCO (methylisocyante)

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

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/6-31+G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)