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	hartrees
Energy at 0K	-207.807878
Energy at 298.15K
HF Energy	-207.807878
Nuclear repulsion energy	104.338268

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'	3146	3018	15.29	83.98	0.65	0.79
2	A'	3048	2924	46.10	177.84	0.01	0.03
3	A'	2439	2340	1055.87	2.38	0.04	0.07
4	A'	1544	1481	3.27	14.52	0.16	0.28
5	A'	1487	1427	10.79	18.51	0.65	0.79
6	A'	1458	1398	30.53	18.01	0.45	0.62
7	A'	1154	1107	14.98	1.99	0.59	0.74
8	A'	904	867	30.66	7.14	0.21	0.34
9	A'	647	621	30.58	0.42	0.67	0.80
10	A'	167	160	17.66	1.82	0.68	0.81
11	A"	3116	2990	21.56	77.64	0.75	0.86
12	A"	1504	1443	7.75	14.89	0.75	0.86
13	A"	1128	1083	0.02	1.69	0.75	0.86
14	A"	605	581	27.43	0.67	0.75	0.86
15	A"	51	49	2.62	1.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.312	1.139	0.000
N2	0.000	0.569	0.000
C3	-0.548	-0.494	0.000
O4	-1.194	-1.469	0.000
H5	1.228	2.226	0.000
H6	1.873	0.837	0.889
H7	1.873	0.837	-0.889

	C1	N2	C3	O4	H5	H6	H7
C1		1.4304	2.4752	3.6167	1.0905	1.0939	1.0939
N2	1.4304		1.1958	2.3616	2.0631	2.0905	2.0905
C3	2.4752	1.1958		1.1693	3.2491	2.9026	2.9026
O4	3.6167	2.3616	1.1693		4.4183	3.9389	3.9389
H5	1.0905	2.0631	3.2491	4.4183		1.7707	1.7707
H6	1.0939	2.0905	2.9026	3.9389	1.7707		1.7790
H7	1.0939	2.0905	2.9026	3.9389	1.7707	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.789	N2	C1	H5	109.110
N2	C1	H6	111.116	N2	C1	H7	111.116
N2	C3	O4	173.758	H5	C1	H6	108.307
H5	C1	H7	108.307	H6	C1	H7	108.799

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBE1PBE/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	-0.207
2	N	-0.429
3	C	0.502
4	O	-0.296
5	H	0.146
6	H	0.142
7	H	0.142

	x	y	z	Total
	2.503	1.566	0.000	2.953
CHELPG
AIM
ESP

	x	y	z
x	4.502	1.865	0.000
y	1.865	5.488	0.000
z	0.000	0.000	2.951

<r²>	83.179
(<r²>)^1/2	9.120

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)