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	hartrees
Energy at 0K	-208.027974
Energy at 298.15K
HF Energy	-208.027974
Nuclear repulsion energy	103.471441

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'	3130	3130	17.43	73.49	0.64	0.78
2	A'	3030	3030	53.40	225.31	0.01	0.03
3	A'	2332	2332	994.04	1.33	0.12	0.22
4	A'	1497	1497	1.76	4.60	0.27	0.43
5	A'	1465	1465	13.37	12.11	0.37	0.54
6	A'	1431	1431	34.45	20.22	0.19	0.32
7	A'	1146	1146	20.71	0.80	0.75	0.86
8	A'	876	876	28.16	10.16	0.11	0.20
9	A'	635	635	24.36	0.79	0.39	0.56
10	A'	185	185	16.36	2.38	0.59	0.75
11	A"	3100	3100	24.37	74.74	0.75	0.86
12	A"	1498	1498	5.43	7.71	0.75	0.86
13	A"	1119	1119	0.17	0.42	0.75	0.86
14	A"	576	576	16.53	0.57	0.75	0.86
15	A"	68	68	1.67	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.374	1.067	0.000
N2	0.000	0.605	0.000
C3	-0.566	-0.466	0.000
O4	-1.252	-1.429	0.000
H5	1.367	2.161	0.000
H6	1.902	0.714	0.896
H7	1.902	0.714	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4492	2.4721	3.6224	1.0946	1.0980	1.0980
N2	1.4492		1.2113	2.3882	2.0714	2.1049	2.1049
C3	2.4721	1.2113		1.1822	3.2617	2.8782	2.8782
O4	3.6224	2.3882	1.1822		4.4438	3.9166	3.9166
H5	1.0946	2.0714	3.2617	4.4438		1.7840	1.7840
H6	1.0980	2.1049	2.8782	3.9166	1.7840		1.7919
H7	1.0980	2.1049	2.8782	3.9166	1.7840	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	136.429	N2	C1	H5	108.229
N2	C1	H6	110.695	N2	C1	H7	110.695
N2	C3	O4	172.378	H5	C1	H6	108.904
H5	C1	H7	108.904	H6	C1	H7	109.368

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: TPSSh/daug-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	1.277
2	N	0.267
3	C	-0.193
4	O	-0.888
5	H	-0.186
6	H	-0.139
7	H	-0.139

	x	y	z	Total
	2.518	1.423	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	5.874	1.928	0.000
y	1.928	6.401	0.000
z	0.000	0.000	4.031

<r²>	83.851
(<r²>)^1/2	9.157

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)