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	hartrees
Energy at 0K	-208.006220
Energy at 298.15K
HF Energy	-208.006220
Nuclear repulsion energy	103.995052

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'	3121	3011	16.13	77.64	0.65	0.79
2	A'	3030	2924	45.30	148.20	0.02	0.03
3	A'	2400	2316	940.15	1.30	0.04	0.08
4	A'	1522	1469	1.39	7.98	0.14	0.25
5	A'	1486	1434	9.85	19.85	0.63	0.77
6	A'	1460	1409	40.74	23.19	0.37	0.54
7	A'	1159	1118	16.97	1.94	0.69	0.81
8	A'	882	851	29.05	7.23	0.19	0.31
9	A'	648	626	27.61	0.46	0.71	0.83
10	A'	171	165	15.60	1.75	0.58	0.74
11	A"	3092	2984	20.57	69.91	0.75	0.86
12	A"	1504	1451	4.64	17.71	0.75	0.86
13	A"	1136	1096	0.02	2.05	0.75	0.86
14	A"	603	581	23.42	0.68	0.75	0.86
15	A"	34	33	1.91	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.328	1.125	0.000
N2	0.000	0.576	0.000
C3	-0.553	-0.488	0.000
O4	-1.210	-1.462	0.000
H5	1.263	2.215	0.000
H6	1.886	0.815	0.890
H7	1.886	0.815	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4367	2.4785	3.6242	1.0920	1.0952	1.0952
N2	1.4367		1.2001	2.3707	2.0690	2.0986	2.0986
C3	2.4785	1.2001		1.1745	3.2571	2.9050	2.9050
O4	3.6242	2.3707	1.1745		4.4316	3.9444	3.9444
H5	1.0920	2.0690	3.2571	4.4316		1.7725	1.7725
H6	1.0952	2.0986	2.9050	3.9444	1.7725		1.7797
H7	1.0952	2.0986	2.9050	3.9444	1.7725	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.921	N2	C1	H5	109.045
N2	C1	H6	111.246	N2	C1	H7	111.246
N2	C3	O4	173.480	H5	C1	H6	108.263
H5	C1	H7	108.263	H6	C1	H7	108.685

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/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	-0.318
2	N	-0.358
3	C	0.542
4	O	-0.309
5	H	0.150
6	H	0.146
7	H	0.146

	x	y	z	Total
	2.343	1.486	0.000	2.774
CHELPG
AIM
ESP

	x	y	z
x	4.723	1.811	0.000
y	1.811	5.478	0.000
z	0.000	0.000	3.140

<r²>	83.387
(<r²>)^1/2	9.132

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)