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	hartrees
Energy at 0K	-207.999693
Energy at 298.15K
HF Energy	-207.999693
Nuclear repulsion energy	103.114497

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'	3034	3022	20.77	90.74	0.61	0.76
2	A'	2946	2934	53.40	189.04	0.02	0.05
3	A'	2299	2290	809.77	1.25	0.00	0.01
4	A'	1466	1461	1.47	7.38	0.62	0.76
5	A'	1436	1431	18.43	11.25	0.70	0.82
6	A'	1407	1401	28.58	35.15	0.29	0.45
7	A'	1123	1118	14.94	2.57	0.63	0.77
8	A'	842	839	29.00	7.35	0.22	0.36
9	A'	613	610	22.63	0.54	0.72	0.84
10	A'	182	182	14.84	2.13	0.64	0.78
11	A"	2998	2986	29.43	86.78	0.75	0.86
12	A"	1470	1464	5.83	16.50	0.75	0.86
13	A"	1096	1092	0.02	2.37	0.75	0.86
14	A"	557	555	18.48	0.63	0.75	0.86
15	A"	58	58	1.99	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.369	1.089	0.000
N2	0.000	0.598	0.000
C3	-0.567	-0.475	0.000
O4	-1.249	-1.444	0.000
H5	1.350	2.185	0.000
H6	1.913	0.751	0.895
H7	1.913	0.751	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4548	2.4884	3.6429	1.0966	1.1005	1.1005
N2	1.4548		1.2126	2.3934	2.0841	2.1176	2.1176
C3	2.4884	1.2126		1.1856	3.2785	2.9072	2.9072
O4	3.6429	2.3934	1.1856		4.4640	3.9518	3.9518
H5	1.0966	2.0841	3.2785	4.4640		1.7819	1.7819
H6	1.1005	2.1176	2.9072	3.9518	1.7819		1.7905
H7	1.1005	2.1176	2.9072	3.9518	1.7819	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.595	N2	C1	H5	108.736
N2	C1	H6	111.179	N2	C1	H7	111.179
N2	C3	O4	172.738	H5	C1	H6	108.393
H5	C1	H7	108.393	H6	C1	H7	108.879

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/6-311G**

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	-0.174
2	N	-0.344
3	C	0.384
4	O	-0.244
5	H	0.129
6	H	0.124
7	H	0.124

	x	y	z	Total
	2.467	1.383	0.000	2.828
CHELPG
AIM
ESP

	x	y	z
x	4.878	1.984	0.000
y	1.984	5.591	0.000
z	0.000	0.000	3.065

<r²>	84.514
(<r²>)^1/2	9.193

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)