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	hartrees
Energy at 0K	-207.940469
Energy at 298.15K
HF Energy	-207.666849
Nuclear repulsion energy	104.060047

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'	3153	3153	11.47	67.96	0.63	0.77
2	A'	3065	3065	45.15	212.81	0.01	0.03
3	A'	2351	2351	1033.89	1.14	0.05	0.10
4	A'	1521	1521	3.47	4.13	0.42	0.59
5	A'	1486	1486	16.50	10.98	0.33	0.50
6	A'	1461	1461	28.69	25.83	0.19	0.31
7	A'	1167	1167	19.55	0.65	0.75	0.86
8	A'	877	877	27.68	12.38	0.12	0.21
9	A'	641	641	27.50	0.54	0.48	0.65
10	A'	174	174	17.89	2.07	0.64	0.78
11	A"	3126	3126	15.65	65.44	0.75	0.86
12	A"	1526	1526	6.98	6.81	0.75	0.86
13	A"	1144	1144	0.14	0.24	0.75	0.86
14	A"	593	593	18.68	0.55	0.75	0.86
15	A"	54	54	1.82	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	1.110	0.000
N2	0.000	0.582	0.000
C3	-0.557	-0.481	0.000
O4	-1.219	-1.453	0.000
H5	1.288	2.194	0.000
H6	1.881	0.787	0.886
H7	1.881	0.787	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4398	2.4751	3.6210	1.0846	1.0878	1.0878
N2	1.4398		1.1999	2.3718	2.0628	2.0898	2.0898
C3	2.4751	1.1999		1.1759	3.2487	2.8874	2.8874
O4	3.6210	2.3718	1.1759		4.4246	3.9259	3.9259
H5	1.0846	2.0628	3.2487	4.4246		1.7649	1.7649
H6	1.0878	2.0898	2.8874	3.9259	1.7649		1.7725
H7	1.0878	2.0898	2.8874	3.9259	1.7649	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	139.145	N2	C1	H5	108.786
N2	C1	H6	110.775	N2	C1	H7	110.775
N2	C3	O4	173.374	H5	C1	H6	108.666
H5	C1	H7	108.666	H6	C1	H7	109.119

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/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	-0.954
2	N	-0.166
3	C	0.018
4	O	-0.792
5	H	0.590
6	H	0.653
7	H	0.653

	x	y	z	Total
	2.533	1.611	0.000	3.002
CHELPG
AIM
ESP

	x	y	z
x	5.675	1.924	0.001
y	1.924	6.458	0.000
z	0.001	0.000	3.956

<r²>	83.645
(<r²>)^1/2	9.146

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)