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	hartrees
Energy at 0K	-207.830228
Energy at 298.15K
HF Energy	-207.830228
Nuclear repulsion energy	103.506661

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'	3048	3027	14.17	83.68	0.63	0.77
2	A'	2959	2938	49.05	211.26	0.02	0.04
3	A'	2328	2312	845.31	1.92	0.01	0.02
4	A'	1468	1458	1.30	10.17	0.13	0.24
5	A'	1434	1424	11.13	18.72	0.54	0.70
6	A'	1404	1394	30.06	23.32	0.30	0.46
7	A'	1115	1108	14.94	1.26	0.65	0.79
8	A'	865	859	24.10	6.78	0.17	0.29
9	A'	614	609	22.23	0.55	0.73	0.84
10	A'	177	176	15.23	2.44	0.59	0.74
11	A"	3018	2997	20.00	82.75	0.75	0.86
12	A"	1453	1443	6.20	12.66	0.75	0.86
13	A"	1089	1081	0.03	1.07	0.75	0.86
14	A"	560	556	15.97	0.54	0.75	0.86
15	A"	46	46	1.73	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	1.122	0.000
N2	0.000	0.586	0.000
C3	-0.551	-0.490	0.000
O4	-1.220	-1.466	0.000
H5	1.280	2.217	0.000
H6	1.892	0.805	0.894
H7	1.892	0.805	-0.894

	C1	N2	C3	O4	H5	H6	H7
C1		1.4384	2.4808	3.6365	1.0965	1.1000	1.1000
N2	1.4384		1.2083	2.3868	2.0737	2.1039	2.1039
C3	2.4808	1.2083		1.1833	3.2680	2.9061	2.9061
O4	3.6365	2.3868	1.1833		4.4513	3.9551	3.9551
H5	1.0965	2.0737	3.2680	4.4513		1.7796	1.7796
H6	1.1000	2.1039	2.9061	3.9551	1.7796		1.7878
H7	1.1000	2.1039	2.9061	3.9551	1.7796	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.047	N2	C1	H5	109.036
N2	C1	H6	111.266	N2	C1	H7	111.266
N2	C3	O4	172.713	H5	C1	H6	108.232
H5	C1	H7	108.232	H6	C1	H7	108.712

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.158
2	N	-0.137
3	C	0.186
4	O	-0.208
5	H	0.110
6	H	0.104
7	H	0.104

	x	y	z	Total
	2.362	1.497	0.000	2.796
CHELPG
AIM
ESP

	x	y	z
x	5.315	1.980	0.000
y	1.980	6.027	0.000
z	0.000	0.000	3.522

<r²>	84.139
(<r²>)^1/2	9.173

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)