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	hartrees
Energy at 0K	-207.846574
Energy at 298.15K
HF Energy	-207.846574
Nuclear repulsion energy	104.485289

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	3137	11.80	71.94	0.64	0.78
2	A'	3045	3045	45.50	204.89	0.02	0.03
3	A'	2413	2413	1155.34	2.32	0.02	0.04
4	A'	1538	1538	2.01	18.75	0.15	0.26
5	A'	1487	1487	11.94	12.20	0.50	0.67
6	A'	1457	1457	29.16	10.29	0.26	0.41
7	A'	1155	1155	17.40	0.59	0.74	0.85
8	A'	897	897	27.42	8.17	0.10	0.19
9	A'	652	652	30.34	0.56	0.52	0.69
10	A'	164	164	17.79	2.20	0.64	0.78
11	A"	3110	3110	15.96	71.19	0.75	0.86
12	A"	1503	1503	8.09	7.45	0.75	0.86
13	A"	1131	1131	0.01	0.25	0.75	0.86
14	A"	611	611	22.74	0.51	0.75	0.86
15	A"	39	39	1.99	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	1.145	0.000
N2	0.000	0.565	0.000
C3	-0.546	-0.496	0.000
O4	-1.188	-1.472	0.000
H5	1.215	2.230	0.000
H6	1.866	0.848	0.888
H7	1.866	0.848	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4280	2.4737	3.6144	1.0884	1.0915	1.0915
N2	1.4280		1.1934	2.3582	2.0608	2.0858	2.0858
C3	2.4737	1.1934		1.1682	3.2451	2.9004	2.9004
O4	3.6144	2.3582	1.1682		4.4133	3.9366	3.9366
H5	1.0884	2.0608	3.2451	4.4133		1.7670	1.7670
H6	1.0915	2.0858	2.9004	3.9366	1.7670		1.7752
H7	1.0915	2.0858	2.9004	3.9366	1.7670	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	141.193	N2	C1	H5	109.219
N2	C1	H6	111.057	N2	C1	H7	111.057
N2	C3	O4	173.898	H5	C1	H6	108.308
H5	C1	H7	108.308	H6	C1	H7	108.811

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	0.074
2	N	-1.004
3	C	1.213
4	O	-0.662
5	H	0.123
6	H	0.128
7	H	0.128

	x	y	z	Total
	2.466	1.677	0.000	2.982
CHELPG
AIM
ESP

	x	y	z
x	5.443	1.900	0.000
y	1.900	6.298	0.000
z	0.000	0.000	3.797

<r²>	83.251
(<r²>)^1/2	9.124

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)