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	hartrees
Energy at 0K	-207.854149
Energy at 298.15K	-207.848366
HF Energy	-206.791283
Nuclear repulsion energy	104.986755

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'	3327	3135	25.29	83.69	0.66	0.79
2	A'	3230	3043	45.36	136.88	0.01	0.02
3	A'	2537	2391	1608.31	2.89	0.10	0.19
4	A'	1662	1566	0.63	5.60	0.27	0.42
5	A'	1633	1538	9.56	20.98	0.62	0.77
6	A'	1605	1512	59.48	18.39	0.43	0.60
7	A'	1267	1194	27.60	3.29	0.65	0.79
8	A'	932	878	52.05	9.29	0.22	0.36
9	A'	712	671	60.78	0.28	0.59	0.74
10	A'	137	130	23.60	0.95	0.74	0.85
11	A"	3298	3107	31.64	70.95	0.75	0.86
12	A"	1654	1559	4.20	20.23	0.75	0.86
13	A"	1242	1170	1.38	2.86	0.75	0.86
14	A"	680	641	57.64	0.98	0.75	0.86
15	A"	29	27	3.81	1.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.347	1.111	0.000
N2	0.000	0.597	0.000
C3	-0.552	-0.484	0.000
O4	-1.230	-1.463	0.000
H5	1.299	2.200	0.000
H6	1.888	0.782	0.891
H7	1.888	0.782	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4420	2.4806	3.6429	1.0894	1.0925	1.0925
N2	1.4420		1.2140	2.3992	2.0635	2.0953	2.0953
C3	2.4806	1.2140		1.1906	3.2608	2.8895	2.8895
O4	3.6429	2.3992	1.1906		4.4514	3.9441	3.9441
H5	1.0894	2.0635	3.2608	4.4514		1.7743	1.7743
H6	1.0925	2.0953	2.8895	3.9441	1.7743		1.7811
H7	1.0925	2.0953	2.8895	3.9441	1.7743	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	142.938	N2	C1	H5	108.770
N2	C1	H6	110.608	N2	C1	H7	110.608
N2	C3	O4	174.893	H5	C1	H6	108.797
H5	C1	H7	108.797	H6	C1	H7	109.218

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)