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	hartrees
Energy at 0K	-207.991978
Energy at 298.15K
HF Energy	-207.991978
Nuclear repulsion energy	103.622997

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'	3135	3012	17.95	83.67	0.65	0.78
2	A'	3040	2921	47.70	155.82	0.02	0.03
3	A'	2397	2303	919.03	1.58	0.05	0.09
4	A'	1524	1464	0.67	7.18	0.31	0.48
5	A'	1494	1436	10.05	23.01	0.57	0.73
6	A'	1470	1412	42.69	29.80	0.40	0.57
7	A'	1161	1116	16.20	3.01	0.65	0.79
8	A'	883	848	31.62	7.18	0.21	0.35
9	A'	619	594	27.56	0.51	0.70	0.83
10	A'	171	164	15.99	1.90	0.65	0.78
11	A"	3104	2983	23.56	74.37	0.75	0.86
12	A"	1518	1458	4.84	21.81	0.75	0.86
13	A"	1133	1088	0.00	3.06	0.75	0.86
14	A"	568	546	25.09	0.69	0.75	0.86
15	A"	49	47	2.51	1.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.330	1.132	0.000
N2	0.000	0.580	0.000
C3	-0.550	-0.493	0.000
O4	-1.215	-1.469	0.000
H5	1.262	2.222	0.000
H6	1.888	0.822	0.890
H7	1.888	0.822	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4399	2.4844	3.6389	1.0918	1.0953	1.0953
N2	1.4399		1.2053	2.3822	2.0708	2.1012	2.1012
C3	2.4844	1.2053		1.1815	3.2636	2.9091	2.9091
O4	3.6389	2.3822	1.1815		4.4450	3.9587	3.9587
H5	1.0918	2.0708	3.2636	4.4450		1.7725	1.7725
H6	1.0953	2.1012	2.9091	3.9587	1.7725		1.7804
H7	1.0953	2.1012	2.9091	3.9587	1.7725	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.670	N2	C1	H5	108.989
N2	C1	H6	111.232	N2	C1	H7	111.232
N2	C3	O4	172.848	H5	C1	H6	108.280
H5	C1	H7	108.280	H6	C1	H7	108.738

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYPultrafine/6-31G**

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	-0.177
2	N	-0.438
3	C	0.615
4	O	-0.413
5	H	0.141
6	H	0.136
7	H	0.136

	x	y	z	Total
	2.496	1.530	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	4.410	1.900	0.000
y	1.900	5.382	0.000
z	0.000	0.000	2.801

<r²>	83.921
(<r²>)^1/2	9.161

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)