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	hartrees
Energy at 0K	-207.949818
Energy at 298.15K
HF Energy	-207.949818
Nuclear repulsion energy	102.112964

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'	3123	3001	26.72	84.15	0.75	0.86
2	A'	3037	2920	61.40	234.11	0.01	0.02
3	A'	2462	2366	1041.79	17.00	0.23	0.38
4	A'	1520	1461	14.48	22.88	0.75	0.86
5	A'	1508	1449	24.18	5.06	0.72	0.84
6	A'	1470	1413	0.06	60.60	0.37	0.55
7	A'	1164	1119	0.44	1.48	0.75	0.86
8	A'	818	786	46.31	4.83	0.22	0.37
9	A'	533	512	29.20	0.63	0.75	0.86
10	A'	58	55	9.43	3.23	0.75	0.86
11	A"	3123	3001	26.75	84.09	0.75	0.86
12	A"	1520	1461	14.47	22.90	0.75	0.86
13	A"	1164	1119	0.44	1.48	0.75	0.86
14	A"	533	512	29.21	0.63	0.75	0.86
15	A"	58	56	9.43	3.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.840	0.000
N2	0.000	0.415	0.000
C3	-0.003	-0.778	0.000
O4	-0.007	-1.995	0.000
H5	-1.017	2.233	0.000
H6	0.524	2.224	0.890
H7	0.524	2.224	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4255	2.6186	3.8356	1.0974	1.0974	1.0974
N2	1.4255		1.1932	2.4101	2.0828	2.0829	2.0829
C3	2.6186	1.1932		1.2170	3.1769	3.1754	3.1754
O4	3.8356	2.4101	1.2170		4.3467	4.3446	4.3446
H5	1.0974	2.0828	3.1769	4.3467		1.7789	1.7789
H6	1.0974	2.0829	3.1754	4.3446	1.7789		1.7790
H7	1.0974	2.0829	3.1754	4.3446	1.7789	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	179.840	N2	C1	H5	110.621
N2	C1	H6	110.629	N2	C1	H7	110.629
N2	C3	O4	179.982	H5	C1	H6	108.289
H5	C1	H7	108.289	H6	C1	H7	108.297

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/LANL2DZ

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	-0.573
2	N	-0.005
3	C	0.131
4	O	-0.262
5	H	0.236
6	H	0.236
7	H	0.236

	x	y	z	Total
	0.020	4.278	0.000	4.278
CHELPG
AIM
ESP

	x	y	z
x	2.566	0.016	0.000
y	0.016	7.362	0.000
z	0.000	0.000	2.566

<r²>	89.741
(<r²>)^1/2	9.473

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)