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	hartrees
Energy at 0K	-207.910502
Energy at 298.15K
HF Energy	-207.910502
Nuclear repulsion energy	103.797865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3018	15.76
2	A'	3048	2921	47.19
3	A'	2424	2323	933.31
4	A'	1534	1470	2.19
5	A'	1495	1433	9.22
6	A'	1466	1405	35.72
7	A'	1158	1110	15.04
8	A'	896	859	30.02
9	A'	621	595	28.01
10	A'	168	161	16.51
11	A"	3120	2990	20.95
12	A"	1512	1449	5.78
13	A"	1129	1082	0.02
14	A"	575	551	26.03
15	A"	50	48	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	1.155	0.000
N2	0.000	0.572	0.000
C3	-0.541	-0.503	0.000
O4	-1.196	-1.485	0.000
H5	1.214	2.243	0.000
H6	1.874	0.860	0.890
H7	1.874	0.860	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4323	2.4836	3.6385	1.0920	1.0953	1.0953
N2	1.4323		1.2034	2.3788	2.0657	2.0946	2.0946
C3	2.4836	1.2034		1.1799	3.2591	2.9124	2.9124
O4	3.6385	2.3788	1.1799		4.4388	3.9643	3.9643
H5	1.0920	2.0657	3.2591	4.4388		1.7721	1.7721
H6	1.0953	2.0946	2.9124	3.9643	1.7721		1.7800
H7	1.0953	2.0946	2.9124	3.9643	1.7721	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.737	N2	C1	H5	109.099
N2	C1	H6	111.239	N2	C1	H7	111.239
N2	C3	O4	172.954	H5	C1	H6	108.232
H5	C1	H7	108.232	H6	C1	H7	108.705

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/6-31G**

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	-0.244
2	N	-0.460
3	C	0.642
4	O	-0.421
5	H	0.165
6	H	0.159
7	H	0.159

	x	y	z	Total
	2.499	1.591	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	4.362	1.891	0.000
y	1.891	5.441	0.000
z	0.000	0.000	2.809

<r²>	83.755
(<r²>)^1/2	9.152

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)