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	hartrees
Energy at 0K	-207.858522
Energy at 298.15K	-207.852790
HF Energy	-207.988076
Nuclear repulsion energy	103.616117

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'	3142	3017	18.92	84.76	0.64	0.78
2	A'	3048	2927	47.98	151.32	0.02	0.03
3	A'	2398	2302	917.29	1.54	0.05	0.09
4	A'	1533	1472	0.85	8.75	0.56	0.72
5	A'	1504	1444	11.55	18.35	0.57	0.73
6	A'	1482	1423	41.81	34.96	0.38	0.55
7	A'	1170	1124	16.33	3.34	0.67	0.80
8	A'	884	849	32.06	7.26	0.21	0.35
9	A'	618	594	27.61	0.51	0.70	0.82
10	A'	170	163	15.98	1.87	0.65	0.79
11	A"	3109	2986	24.68	75.30	0.75	0.86
12	A"	1534	1473	4.92	22.61	0.75	0.86
13	A"	1142	1096	0.00	3.35	0.75	0.86
14	A"	568	546	25.21	0.70	0.75	0.86
15	A"	49	47	2.54	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	1.134	0.000
N2	0.000	0.579	0.000
C3	-0.549	-0.494	0.000
O4	-1.213	-1.471	0.000
H5	1.257	2.224	0.000
H6	1.887	0.825	0.891
H7	1.887	0.825	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4397	2.4849	3.6396	1.0926	1.0961	1.0961
N2	1.4397		1.2052	2.3821	2.0707	2.1009	2.1009
C3	2.4849	1.2052		1.1815	3.2636	2.9094	2.9094
O4	3.6396	2.3821	1.1815		4.4451	3.9591	3.9591
H5	1.0926	2.0707	3.2636	4.4451		1.7745	1.7745
H6	1.0961	2.1009	2.9094	3.9591	1.7745		1.7823
H7	1.0961	2.1009	2.9094	3.9591	1.7745	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.775	N2	C1	H5	108.948
N2	C1	H6	111.165	N2	C1	H7	111.165
N2	C3	O4	172.875	H5	C1	H6	108.347
H5	C1	H7	108.347	H6	C1	H7	108.786

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: G3B3

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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Number	Element	Mulliken
1	C	-0.312
2	N	-0.423
3	C	0.613
4	O	-0.413
5	H	0.182
6	H	0.176
7	H	0.176

	x	y	z	Total
	2.491	1.534	0.000	2.925
CHELPG
AIM
ESP

<r²>	83.940
(<r²>)^1/2	9.162

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)