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	hartrees
Energy at 0K	-207.635402
Energy at 298.15K
HF Energy	-206.869365
Nuclear repulsion energy	103.759338

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'	3190	3190	7.60	60.75	0.68	0.81
2	A'	3082	3082	43.13	203.91	0.01	0.02
3	A'	2353	2353	976.98	0.86	0.21	0.34
4	A'	1524	1524	6.16	3.85	0.54	0.70
5	A'	1479	1479	16.30	8.73	0.34	0.51
6	A'	1459	1459	29.57	30.05	0.19	0.32
7	A'	1166	1166	21.07	0.63	0.73	0.85
8	A'	885	885	24.57	18.41	0.12	0.22
9	A'	635	635	24.59	0.52	0.53	0.70
10	A'	176	176	19.38	2.15	0.65	0.79
11	A"	3166	3166	11.08	58.17	0.75	0.86
12	A"	1530	1530	7.09	6.39	0.75	0.86
13	A"	1144	1144	0.14	0.24	0.75	0.86
14	A"	583	583	14.98	0.45	0.75	0.86
15	A"	55	55	1.74	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	1.080	0.000
N2	0.000	0.601	0.000
C3	-0.561	-0.470	0.000
O4	-1.239	-1.438	0.000
H5	1.345	2.165	0.000
H6	1.888	0.737	0.887
H7	1.888	0.737	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4418	2.4687	3.6185	1.0855	1.0884	1.0884
N2	1.4418		1.2090	2.3855	2.0633	2.0910	2.0910
C3	2.4687	1.2090		1.1813	3.2527	2.8717	2.8717
O4	3.6185	2.3855	1.1813		4.4340	3.9113	3.9113
H5	1.0855	2.0633	3.2527	4.4340		1.7674	1.7674
H6	1.0884	2.0910	2.8717	3.9113	1.7674		1.7747
H7	1.0884	2.0910	2.8717	3.9113	1.7674	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.096	N2	C1	H5	108.634
N2	C1	H6	110.684	N2	C1	H7	110.684
N2	C3	O4	172.678	H5	C1	H6	108.781
H5	C1	H7	108.781	H6	C1	H7	109.230

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: MP2/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)