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	hartrees
Energy at 0K	-206.873698
Energy at 298.15K
HF Energy	-206.873698
Nuclear repulsion energy	105.431459

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'	3273	2961	20.67	64.88	0.62	0.77
2	A'	3184	2880	47.35	184.56	0.01	0.02
3	A'	2482	2245	1771.55	3.29	0.01	0.02
4	A'	1637	1481	0.82	6.72	0.08	0.16
5	A'	1605	1452	13.48	10.40	0.46	0.63
6	A'	1575	1425	52.95	7.94	0.16	0.27
7	A'	1251	1132	30.15	0.64	0.72	0.84
8	A'	925	837	45.60	10.60	0.11	0.21
9	A'	739	668	53.85	0.52	0.35	0.51
10	A'	147	133	24.06	1.05	0.70	0.82
11	A"	3246	2936	25.78	58.86	0.75	0.86
12	A"	1628	1472	6.65	5.93	0.75	0.86
13	A"	1230	1112	1.02	0.27	0.75	0.86
14	A"	706	638	42.55	0.80	0.75	0.86
15	A"	26i	23i	2.26	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	1.085	0.000
N2	0.000	0.565	0.000
C3	-0.571	-0.465	0.000
O4	-1.210	-1.420	0.000
H5	1.296	2.162	0.000
H6	1.877	0.759	0.882
H7	1.877	0.759	-0.882

	C1	N2	C3	O4	H5	H6	H7
C1		1.4402	2.4628	3.5766	1.0779	1.0811	1.0811
N2	1.4402		1.1773	2.3241	2.0568	2.0828	2.0828
C3	2.4628	1.1773		1.1489	3.2226	2.8753	2.8753
O4	3.5766	2.3241	1.1489		4.3712	3.8800	3.8800
H5	1.0779	2.0568	3.2226	4.3712		1.7559	1.7559
H6	1.0811	2.0828	2.8753	3.8800	1.7559		1.7635
H7	1.0811	2.0828	2.8753	3.8800	1.7559	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.197	N2	C1	H5	108.679
N2	C1	H6	110.581	N2	C1	H7	110.581
N2	C3	O4	175.195	H5	C1	H6	108.833
H5	C1	H7	108.833	H6	C1	H7	109.293

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/daug-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	-1.116
2	N	-0.290
3	C	0.089
4	O	-0.892
5	H	0.705
6	H	0.752
7	H	0.752

	x	y	z	Total
	2.692	1.630	0.000	3.147
CHELPG
AIM
ESP

	x	y	z
x	5.118	1.606	0.000
y	1.606	5.721	0.000
z	0.000	0.000	3.672

<r²>	82.048
(<r²>)^1/2	9.058

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)