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	hartrees
Energy at 0K	-207.951172
Energy at 298.15K
HF Energy	-207.951172
Nuclear repulsion energy	103.101427

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'	3040	3023	18.12	79.77	0.63	0.78
2	A'	2952	2935	50.06	155.33	0.02	0.04
3	A'	2310	2298	747.98	0.77	0.01	0.02
4	A'	1467	1459	0.20	6.38	0.51	0.68
5	A'	1440	1432	15.55	14.22	0.68	0.81
6	A'	1411	1403	37.45	34.33	0.31	0.47
7	A'	1127	1121	16.07	2.26	0.69	0.82
8	A'	847	843	26.46	7.06	0.19	0.31
9	A'	619	615	20.78	0.60	0.69	0.81
10	A'	180	179	13.61	2.16	0.55	0.71
11	A"	3007	2991	23.68	73.49	0.75	0.86
12	A"	1465	1457	3.69	19.03	0.75	0.86
13	A"	1102	1096	0.00	2.51	0.75	0.86
14	A"	562	559	16.94	0.65	0.75	0.86
15	A"	49	48	1.62	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	1.094	0.000
N2	0.000	0.598	0.000
C3	-0.563	-0.478	0.000
O4	-1.245	-1.449	0.000
H5	1.338	2.193	0.000
H6	1.911	0.760	0.896
H7	1.911	0.760	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4500	2.4852	3.6423	1.0991	1.1025	1.1025
N2	1.4500		1.2138	2.3958	2.0821	2.1167	2.1167
C3	2.4852	1.2138		1.1872	3.2780	2.9073	2.9073
O4	3.6423	2.3958	1.1872		4.4652	3.9550	3.9550
H5	1.0991	2.0821	3.2780	4.4652		1.7844	1.7844
H6	1.1025	2.1167	2.9073	3.9550	1.7844		1.7921
H7	1.1025	2.1167	2.9073	3.9550	1.7844	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.629	N2	C1	H5	108.757
N2	C1	H6	111.329	N2	C1	H7	111.329
N2	C3	O4	172.527	H5	C1	H6	108.299
H5	C1	H7	108.299	H6	C1	H7	108.734

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.300
2	N	-0.332
3	C	0.506
4	O	-0.274
5	H	0.136
6	H	0.132
7	H	0.132

	x	y	z	Total
	2.279	1.337	0.000	2.642
CHELPG
AIM
ESP

	x	y	z
x	4.974	1.907	0.000
y	1.907	5.568	0.000
z	0.000	0.000	3.203

<r²>	84.249
(<r²>)^1/2	9.179

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)