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	hartrees
Energy at 0K	-207.941522
Energy at 298.15K
HF Energy	-207.672386
Nuclear repulsion energy	104.086440

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'	3158	3158	12.86	73.05	0.64	0.78
2	A'	3063	3063	44.61	187.34	0.01	0.02
3	A'	2354	2354	979.14	1.28	0.02	0.03
4	A'	1519	1519	2.65	4.99	0.52	0.68
5	A'	1486	1486	17.59	9.61	0.51	0.67
6	A'	1462	1462	30.28	26.10	0.22	0.37
7	A'	1167	1167	18.81	1.58	0.68	0.81
8	A'	880	880	28.42	11.60	0.15	0.27
9	A'	644	644	27.67	0.43	0.75	0.86
10	A'	177	177	17.54	1.95	0.68	0.81
11	A"	3130	3130	17.39	66.78	0.75	0.86
12	A"	1523	1523	6.48	10.85	0.75	0.86
13	A"	1143	1143	0.10	1.08	0.75	0.86
14	A"	595	595	20.45	0.53	0.75	0.86
15	A"	47	47	1.86	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	1.092	0.000
N2	0.000	0.588	0.000
C3	-0.562	-0.473	0.000
O4	-1.227	-1.441	0.000
H5	1.318	2.176	0.000
H6	1.887	0.760	0.886
H7	1.887	0.760	-0.886

	C1	N2	C3	O4	H5	H6	H7
C1		1.4405	2.4703	3.6137	1.0846	1.0878	1.0878
N2	1.4405		1.2008	2.3721	2.0635	2.0913	2.0913
C3	2.4703	1.2008		1.1752	3.2482	2.8810	2.8810
O4	3.6137	2.3721	1.1752		4.4233	3.9151	3.9151
H5	1.0846	2.0635	3.2482	4.4233		1.7644	1.7644
H6	1.0878	2.0913	2.8810	3.9151	1.7644		1.7720
H7	1.0878	2.0913	2.8810	3.9151	1.7644	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.359	N2	C1	H5	108.790
N2	C1	H6	110.840	N2	C1	H7	110.840
N2	C3	O4	173.416	H5	C1	H6	108.621
H5	C1	H7	108.621	H6	C1	H7	109.071

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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	-0.126
2	N	-0.238
3	C	0.277
4	O	-0.250
5	H	0.117
6	H	0.110
7	H	0.110

	x	y	z	Total
	2.526	1.524	0.000	2.950
CHELPG
AIM
ESP

	x	y	z
x	5.196	1.940	0.002
y	1.940	6.027	0.000
z	0.002	0.000	3.503

<r²>	83.404
(<r²>)^1/2	9.133

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)