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	hartrees
Energy at 0K	-208.026926
Energy at 298.15K
HF Energy	-208.026926
Nuclear repulsion energy	103.449505

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'	3136	3034	16.93	73.23	0.63	0.77
2	A'	3033	2933	52.24	219.64	0.02	0.03
3	A'	2331	2255	996.90	1.89	0.13	0.23
4	A'	1495	1446	1.34	4.31	0.26	0.41
5	A'	1464	1416	13.93	11.95	0.40	0.57
6	A'	1431	1384	34.14	20.18	0.19	0.32
7	A'	1145	1108	20.97	0.78	0.73	0.84
8	A'	876	848	28.20	10.22	0.11	0.20
9	A'	635	615	24.68	0.70	0.45	0.62
10	A'	185	179	16.42	2.45	0.62	0.77
11	A"	3103	3002	23.82	74.38	0.75	0.86
12	A"	1496	1447	5.55	7.63	0.75	0.86
13	A"	1118	1081	0.17	0.40	0.75	0.86
14	A"	575	556	16.90	0.55	0.75	0.86
15	A"	61	59	1.68	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.373	1.068	0.000
N2	0.000	0.605	0.000
C3	-0.566	-0.466	0.000
O4	-1.251	-1.430	0.000
H5	1.365	2.163	0.000
H6	1.901	0.716	0.897
H7	1.901	0.716	-0.897

	C1	N2	C3	O4	H5	H6	H7
C1		1.4493	2.4729	3.6235	1.0948	1.0987	1.0987
N2	1.4493		1.2112	2.3887	2.0716	2.1052	2.1052
C3	2.4729	1.2112		1.1827	3.2620	2.8793	2.8793
O4	3.6235	2.3887	1.1827		4.4446	3.9180	3.9180
H5	1.0948	2.0716	3.2620	4.4446		1.7848	1.7848
H6	1.0987	2.1052	2.8793	3.9180	1.7848		1.7933
H7	1.0987	2.1052	2.8793	3.9180	1.7848	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.518	N2	C1	H5	108.219
N2	C1	H6	110.675	N2	C1	H7	110.675
N2	C3	O4	172.445	H5	C1	H6	108.916
H5	C1	H7	108.916	H6	C1	H7	109.395

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.797
2	N	-0.174
3	C	0.137
4	O	-0.351
5	H	-0.221
6	H	-0.094
7	H	-0.094

	x	y	z	Total
	2.532	1.442	0.000	2.914
CHELPG
AIM
ESP

	x	y	z
x	5.806	1.957	0.000
y	1.957	6.347	0.000
z	0.000	0.000	3.938

<r²>	83.901
(<r²>)^1/2	9.160

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)