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	hartrees
Energy at 0K
Energy at 298.15K	-0.022400
HF Energy	-0.022355
Nuclear repulsion energy	76.977557

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'	3094	2950	6.92	211.82	0.01	0.02
2	A'	3007	2867	9.23	166.05	0.73	0.85
3	A'	2428	2315	1207.06	4.03	0.03	0.05
4	A'	1661	1584	23.37	47.40	0.23	0.37
5	A'	1436	1369	18.19	41.15	0.57	0.72
6	A'	1360	1297	1.25	58.53	0.75	0.85
7	A'	1151	1097	18.21	17.37	0.23	0.38
8	A'	1073	1023	16.22	9.33	0.52	0.68
9	A'	644	614	18.83	2.53	0.75	0.85
10	A'	229	218	15.52	2.57	0.62	0.76
11	A"	2995	2855	0.00	150.87	0.75	0.86
12	A"	1359	1296	2.30	66.96	0.75	0.86
13	A"	1090	1039	6.86	1.62	0.75	0.86
14	A"	457	435	35.05	1.48	0.75	0.86
15	A"	98	93	6.73	3.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.347	1.063	0.000
N2	0.000	0.631	0.000
C3	-0.512	-0.494	0.000
O4	-1.266	-1.430	0.000
H5	1.315	2.187	0.000
H6	1.902	0.715	0.914
H7	1.902	0.715	-0.914

	C1	N2	C3	O4	H5	H6	H7
C1		1.4148	2.4252	3.6121	1.1241	1.1241	1.1241
N2	1.4148		1.2361	2.4190	2.0370	2.1115	2.1115
C3	2.4252	1.2361		1.2022	3.2442	2.8500	2.8500
O4	3.6121	2.4190	1.2022		4.4435	3.9335	3.9335
H5	1.1241	2.0370	3.2442	4.4435		1.8292	1.8292
H6	1.1241	2.1115	2.8500	3.9335	1.8292		1.8274
H7	1.1241	2.1115	2.8500	3.9335	1.8292	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	132.259	N2	C1	H5	106.141
N2	C1	H6	112.027	N2	C1	H7	112.027
N2	C3	O4	165.607	H5	C1	H6	108.900
H5	C1	H7	108.900	H6	C1	H7	108.742

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: AM1

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: AM1

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)