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	hartrees
Energy at 0K	-207.960573
Energy at 298.15K
HF Energy	-207.960573
Nuclear repulsion energy	104.207608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3020	20.22
2	A'	3039	2926	51.37
3	A'	2419	2329	1021.44
4	A'	1533	1476	1.78
5	A'	1499	1444	13.24
6	A'	1471	1416	30.37
7	A'	1163	1119	14.69
8	A'	894	861	31.59
9	A'	642	618	29.66
10	A'	169	163	17.22
11	A"	3105	2989	27.19
12	A"	1521	1464	7.65
13	A"	1138	1095	0.01
14	A"	599	577	26.91
15	A"	55	53	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	1.137	0.000
N2	0.000	0.571	0.000
C3	-0.550	-0.493	0.000
O4	-1.199	-1.468	0.000
H5	1.237	2.224	0.000
H6	1.876	0.833	0.889
H7	1.876	0.833	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4329	2.4776	3.6208	1.0902	1.0938	1.0938
N2	1.4329		1.1974	2.3651	2.0649	2.0929	2.0929
C3	2.4776	1.1974		1.1713	3.2520	2.9044	2.9044
O4	3.6208	2.3651	1.1713		4.4232	3.9423	3.9423
H5	1.0902	2.0649	3.2520	4.4232		1.7703	1.7703
H6	1.0938	2.0929	2.9044	3.9423	1.7703		1.7785
H7	1.0938	2.0929	2.9044	3.9423	1.7703	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.593	N2	C1	H5	109.095
N2	C1	H6	111.144	N2	C1	H7	111.144
N2	C3	O4	173.683	H5	C1	H6	108.299
H5	C1	H7	108.299	H6	C1	H7	108.775

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3PW91/6-311G*

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	-0.538
2	N	-0.395
3	C	0.507
4	O	-0.297
5	H	0.246
6	H	0.239
7	H	0.239

	x	y	z	Total
	2.516	1.565	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	4.470	1.865	0.000
y	1.865	5.460	0.000
z	0.000	0.000	2.919

<r²>	83.329
(<r²>)^1/2	9.128

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)