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	hartrees
Energy at 0K	-207.828034
Energy at 298.15K
HF Energy	-207.828034
Nuclear repulsion energy	103.426697

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'	3054	3020	13.64	90.04	0.62	0.76
2	A'	2961	2928	50.01	215.79	0.02	0.04
3	A'	2345	2319	892.01	2.40	0.02	0.04
4	A'	1477	1460	1.06	14.33	0.13	0.23
5	A'	1438	1422	12.05	22.18	0.58	0.73
6	A'	1413	1397	27.63	27.15	0.37	0.53
7	A'	1117	1105	13.85	2.92	0.65	0.79
8	A'	861	851	27.39	6.45	0.17	0.30
9	A'	607	600	23.86	0.73	0.69	0.82
10	A'	172	170	16.03	3.02	0.68	0.81
11	A"	3022	2988	20.41	86.48	0.75	0.86
12	A"	1455	1438	7.22	17.42	0.75	0.86
13	A"	1091	1079	0.03	2.14	0.75	0.86
14	A"	565	558	20.97	0.75	0.75	0.86
15	A"	56	55	2.63	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	1.175	0.000
N2	0.000	0.568	0.000
C3	-0.539	-0.510	0.000
O4	-1.189	-1.501	0.000
H5	1.188	2.266	0.000
H6	1.875	0.888	0.895
H7	1.875	0.888	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4354	2.4952	3.6551	1.0975	1.1011	1.1011
N2	1.4354		1.2060	2.3867	2.0726	2.1019	2.1019
C3	2.4952	1.2060		1.1847	3.2703	2.9297	2.9297
O4	3.6551	2.3867	1.1847		4.4548	3.9867	3.9867
H5	1.0975	2.0726	3.2703	4.4548		1.7812	1.7812
H6	1.1011	2.1019	2.9297	3.9867	1.7812		1.7899
H7	1.1011	2.1019	2.9297	3.9867	1.7812	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.534	N2	C1	H5	109.096
N2	C1	H6	111.238	N2	C1	H7	111.238
N2	C3	O4	173.286	H5	C1	H6	108.221
H5	C1	H7	108.221	H6	C1	H7	108.733

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/TZVP

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	-0.304
2	N	-0.205
3	C	0.318
4	O	-0.258
5	H	0.156
6	H	0.146
7	H	0.146

	x	y	z	Total
	2.545	1.693	0.000	3.057
CHELPG
AIM
ESP

	x	y	z
x	4.976	2.070	0.000
y	2.070	6.243	0.000
z	0.000	0.000	3.325

<r²>	84.774
(<r²>)^1/2	9.207

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)