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	hartrees
Energy at 0K	-208.077129
Energy at 298.15K
HF Energy	-208.077129
Nuclear repulsion energy	103.936903

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'	3120	3011	14.73	72.78	0.63	0.77
2	A'	3029	2923	47.48	222.60	0.01	0.03
3	A'	2347	2265	1034.01	1.62	0.06	0.12
4	A'	1513	1460	1.84	4.28	0.34	0.51
5	A'	1482	1430	14.98	11.35	0.37	0.54
6	A'	1449	1399	32.08	24.17	0.19	0.31
7	A'	1156	1116	20.09	0.73	0.75	0.86
8	A'	868	838	29.39	9.20	0.11	0.20
9	A'	637	615	25.93	0.63	0.46	0.63
10	A'	175	169	16.59	2.26	0.62	0.76
11	A"	3090	2983	20.33	73.25	0.75	0.86
12	A"	1516	1463	5.95	7.42	0.75	0.86
13	A"	1129	1090	0.17	0.32	0.75	0.86
14	A"	586	565	17.88	0.57	0.75	0.86
15	A"	48	47	1.80	0.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	1.106	0.000
N2	0.000	0.583	0.000
C3	-0.557	-0.481	0.000
O4	-1.225	-1.449	0.000
H5	1.294	2.193	0.000
H6	1.886	0.780	0.890
H7	1.886	0.780	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4432	2.4770	3.6237	1.0884	1.0918	1.0918
N2	1.4432		1.2009	2.3726	2.0655	2.0951	2.0951
C3	2.4770	1.2009		1.1761	3.2520	2.8897	2.8897
O4	3.6237	2.3726	1.1761		4.4281	3.9290	3.9290
H5	1.0884	2.0655	3.2520	4.4281		1.7726	1.7726
H6	1.0918	2.0951	2.8897	3.9290	1.7726		1.7805
H7	1.0918	2.0951	2.8897	3.9290	1.7726	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.868	N2	C1	H5	108.536
N2	C1	H6	110.714	N2	C1	H7	110.714
N2	C3	O4	173.041	H5	C1	H6	108.788
H5	C1	H7	108.788	H6	C1	H7	109.251

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/aug-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	-0.083
2	N	0.069
3	C	-0.146
4	O	-0.333
5	H	0.163
6	H	0.165
7	H	0.165

	x	y	z	Total
	2.496	1.557	0.000	2.942
CHELPG
AIM
ESP

	x	y	z
x	5.727	1.919	0.000
y	1.919	6.367	0.000
z	0.000	0.000	3.950

<r²>	83.613
(<r²>)^1/2	9.144

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)