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	hartrees
Energy at 0K	-207.869595
Energy at 298.15K
HF Energy	-207.636661
Nuclear repulsion energy	103.921663

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'	3168	3168	19.29	81.44	0.66	0.79
2	A'	3068	3068	50.16	153.55	0.01	0.03
3	A'	2373	2373	897.59	0.86	0.03	0.05
4	A'	1535	1535	5.04	9.71	0.71	0.83
5	A'	1498	1498	21.38	8.58	0.75	0.86
6	A'	1472	1472	25.79	29.72	0.28	0.44
7	A'	1175	1175	16.63	3.06	0.61	0.76
8	A'	888	888	31.12	11.42	0.21	0.34
9	A'	643	643	26.80	0.44	0.63	0.77
10	A'	182	182	17.30	1.66	0.69	0.82
11	A"	3136	3136	26.61	73.42	0.75	0.86
12	A"	1543	1543	7.03	15.75	0.75	0.86
13	A"	1152	1152	0.02	2.42	0.75	0.86
14	A"	592	592	23.07	0.63	0.75	0.86
15	A"	65	65	2.29	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	1.069	0.000
N2	0.000	0.598	0.000
C3	-0.568	-0.465	0.000
O4	-1.242	-1.428	0.000
H5	1.358	2.157	0.000
H6	1.897	0.725	0.888
H7	1.897	0.725	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4444	2.4679	3.6105	1.0875	1.0911	1.0911
N2	1.4444		1.2050	2.3764	2.0676	2.0986	2.0986
C3	2.4679	1.2050		1.1758	3.2532	2.8776	2.8776
O4	3.6105	2.3764	1.1758		4.4287	3.9089	3.9089
H5	1.0875	2.0676	3.2532	4.4287		1.7690	1.7690
H6	1.0911	2.0986	2.8776	3.9089	1.7690		1.7768
H7	1.0911	2.0986	2.8776	3.9089	1.7690	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	137.155	N2	C1	H5	108.676
N2	C1	H6	110.956	N2	C1	H7	110.956
N2	C3	O4	173.110	H5	C1	H6	108.580
H5	C1	H7	108.580	H6	C1	H7	109.030

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	-0.518
2	N	-0.364
3	C	0.455
4	O	-0.275
5	H	0.240
6	H	0.231
7	H	0.231

	x	y	z	Total
	2.563	1.382	0.000	2.911
CHELPG
AIM
ESP

	x	y	z
x	4.570	1.901	0.002
y	1.901	5.420	-0.000
z	0.002	-0.000	2.916

<r²>	83.308
(<r²>)^1/2	9.127

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)