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	hartrees
Energy at 0K	-207.847930
Energy at 298.15K
HF Energy	-207.847930
Nuclear repulsion energy	104.453368

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'	3137	3015	13.33	78.20	0.65	0.79
2	A'	3045	2926	44.72	195.46	0.01	0.03
3	A'	2419	2325	1081.19	2.60	0.02	0.03
4	A'	1537	1477	2.52	15.02	0.15	0.27
5	A'	1486	1428	10.21	15.53	0.59	0.74
6	A'	1456	1399	31.74	14.62	0.33	0.49
7	A'	1155	1110	16.48	1.10	0.64	0.78
8	A'	898	863	27.89	7.14	0.17	0.28
9	A'	650	624	30.03	0.41	0.74	0.85
10	A'	166	160	17.32	1.90	0.63	0.78
11	A"	3110	2989	18.13	74.70	0.75	0.86
12	A"	1502	1444	7.06	11.26	0.75	0.86
13	A"	1130	1086	0.00	0.83	0.75	0.86
14	A"	607	583	23.44	0.57	0.75	0.86
15	A"	38	36	2.02	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	1.141	0.000
N2	0.000	0.567	0.000
C3	-0.546	-0.494	0.000
O4	-1.191	-1.470	0.000
H5	1.222	2.226	0.000
H6	1.869	0.842	0.887
H7	1.869	0.842	-0.887

	C1	N2	C3	O4	H5	H6	H7
C1		1.4282	2.4724	3.6140	1.0886	1.0918	1.0918
N2	1.4282		1.1937	2.3595	2.0609	2.0870	2.0870
C3	2.4724	1.1937		1.1692	3.2450	2.8995	2.8995
O4	3.6140	2.3595	1.1692		4.4142	3.9363	3.9363
H5	1.0886	2.0609	3.2450	4.4142		1.7671	1.7671
H6	1.0918	2.0870	2.8995	3.9363	1.7671		1.7749
H7	1.0918	2.0870	2.8995	3.9363	1.7671	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.959	N2	C1	H5	109.197
N2	C1	H6	111.123	N2	C1	H7	111.123
N2	C3	O4	173.804	H5	C1	H6	108.280
H5	C1	H7	108.280	H6	C1	H7	108.752

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HSEh1PBE/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	-0.141
2	N	-0.165
3	C	0.234
4	O	-0.242
5	H	0.109
6	H	0.103
7	H	0.103

	x	y	z	Total
	2.426	1.622	0.000	2.918
CHELPG
AIM
ESP

	x	y	z
x	4.999	1.859	0.000
y	1.859	5.833	0.000
z	0.000	0.000	3.395

<r²>	83.109
(<r²>)^1/2	9.116

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)