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	hartrees
Energy at 0K	-206.755656
Energy at 298.15K
HF Energy	-206.755656
Nuclear repulsion energy	102.998306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3013	15.42
2	A'	3044	2926	39.20
3	A'	2451	2356	730.64
4	A'	1557	1497	7.66
5	A'	1516	1457	18.74
6	A'	1471	1414	14.34
7	A'	1170	1125	8.29
8	A'	838	806	36.45
9	A'	576	553	23.89
10	A'	133	128	14.63
11	A"	3104	2984	20.17
12	A"	1567	1506	9.97
13	A"	1149	1105	0.38
14	A"	552	531	25.84
15	A"	43	41	5.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	1.388	0.000
N2	0.000	0.505	0.000
C3	-0.465	-0.594	0.000
O4	-1.036	-1.648	0.000
H5	0.783	2.424	0.000
H6	1.751	1.230	0.891
H7	1.751	1.230	-0.891

	C1	N2	C3	O4	H5	H6	H7
C1		1.4357	2.5448	3.7307	1.0933	1.0969	1.0969
N2	1.4357		1.1928	2.3893	2.0728	2.0946	2.0946
C3	2.5448	1.1928		1.1993	3.2655	3.0051	3.0051
O4	3.7307	2.3893	1.1993		4.4600	4.1045	4.1045
H5	1.0933	2.0728	3.2655	4.4600		1.7770	1.7770
H6	1.0969	2.0946	3.0051	4.1045	1.7770		1.7830
H7	1.0969	2.0946	3.0051	4.1045	1.7770	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	150.894	N2	C1	H5	109.346
N2	C1	H6	110.888	N2	C1	H7	110.888
N2	C3	O4	174.487	H5	C1	H6	108.458
H5	C1	H7	108.458	H6	C1	H7	108.735

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/3-21G

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	-0.436
2	N	-0.632
3	C	0.801
4	O	-0.477
5	H	0.255
6	H	0.245
7	H	0.245

	x	y	z	Total
	2.490	2.382	0.000	3.446
CHELPG
AIM
ESP

	x	y	z
x	3.408	1.788	0.000
y	1.788	5.467	0.000
z	0.000	0.000	2.315

<r²>	86.297
(<r²>)^1/2	9.290

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)