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	hartrees
Energy at 0K	-206.714724
Energy at 298.15K
HF Energy	-206.714724
Nuclear repulsion energy	102.363813

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'	3080	3080	20.94	89.01	0.61	0.76
2	A'	2983	2983	48.03	156.34	0.03	0.05
3	A'	2342	2342	572.27	3.48	0.14	0.24
4	A'	1532	1532	7.33	23.50	0.75	0.86
5	A'	1478	1478	24.42	17.99	0.61	0.76
6	A'	1403	1403	16.64	39.07	0.30	0.47
7	A'	1146	1146	10.57	3.50	0.70	0.82
8	A'	808	808	33.43	5.36	0.23	0.38
9	A'	572	572	16.57	0.61	0.45	0.62
10	A'	166	166	13.85	1.75	0.69	0.81
11	A"	3040	3040	28.39	77.22	0.75	0.86
12	A"	1544	1544	7.79	28.54	0.75	0.86
13	A"	1122	1122	0.40	3.37	0.75	0.86
14	A"	530	530	18.05	0.61	0.75	0.86
15	A"	57	57	3.84	1.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	1.216	0.000
N2	0.000	0.562	0.000
C3	-0.530	-0.523	0.000
O4	-1.191	-1.534	0.000
H5	1.149	2.302	0.000
H6	1.878	0.940	0.896
H7	1.878	0.940	-0.896

	C1	N2	C3	O4	H5	H6	H7
C1		1.4557	2.5253	3.7108	1.0966	1.1009	1.1009
N2	1.4557		1.2080	2.4109	2.0851	2.1147	2.1147
C3	2.5253	1.2080		1.2076	3.2867	2.9570	2.9570
O4	3.7108	2.4109	1.2076		4.4935	4.0425	4.0425
H5	1.0966	2.0851	3.2867	4.4935		1.7856	1.7856
H6	1.1009	2.1147	2.9570	4.0425	1.7856		1.7920
H7	1.1009	2.1147	2.9570	4.0425	1.7856	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	142.740	N2	C1	H5	108.750
N2	C1	H6	110.849	N2	C1	H7	110.849
N2	C3	O4	172.897	H5	C1	H6	108.696
H5	C1	H7	108.696	H6	C1	H7	108.947

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B97D3/3-21G*

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	-0.417
2	N	-0.587
3	C	0.757
4	O	-0.453
5	H	0.241
6	H	0.230
7	H	0.230

	x	y	z	Total
	2.655	1.796	0.000	3.206
CHELPG
AIM
ESP

	x	y	z
x	3.897	1.959	0.000
y	1.959	5.186	0.000
z	0.000	0.000	2.365

<r²>	86.057
(<r²>)^1/2	9.277

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)