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	hartrees
Energy at 0K	-207.806148
Energy at 298.15K
HF Energy	-207.806148
Nuclear repulsion energy	103.418404

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'	3057	3025	20.45	89.85	0.64	0.78
2	A'	2962	2931	56.13	182.25	0.02	0.04
3	A'	2344	2319	814.81	1.67	0.01	0.03
4	A'	1479	1464	1.98	7.94	0.25	0.40
5	A'	1449	1434	13.19	20.72	0.54	0.70
6	A'	1424	1409	27.96	33.02	0.39	0.56
7	A'	1127	1115	13.40	2.58	0.61	0.76
8	A'	872	863	27.09	6.80	0.22	0.36
9	A'	612	606	22.03	0.55	0.71	0.83
10	A'	179	177	15.42	2.30	0.63	0.78
11	A"	3022	2991	28.48	87.31	0.75	0.86
12	A"	1476	1460	7.12	17.42	0.75	0.86
13	A"	1100	1089	0.15	2.37	0.75	0.86
14	A"	561	555	18.70	0.62	0.75	0.86
15	A"	58	57	2.23	1.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.340	1.116	0.000
N2	0.000	0.589	0.000
C3	-0.554	-0.487	0.000
O4	-1.225	-1.462	0.000
H5	1.293	2.213	0.000
H6	1.897	0.796	0.895
H7	1.897	0.796	-0.895

	C1	N2	C3	O4	H5	H6	H7
C1		1.4397	2.4813	3.6365	1.0981	1.1019	1.1019
N2	1.4397		1.2105	2.3889	2.0760	2.1078	2.1078
C3	2.4813	1.2105		1.1834	3.2716	2.9079	2.9079
O4	3.6365	2.3889	1.1834		4.4550	3.9557	3.9557
H5	1.0981	2.0760	3.2716	4.4550		1.7817	1.7817
H6	1.1019	2.1078	2.9079	3.9557	1.7817		1.7903
H7	1.1019	2.1078	2.9079	3.9557	1.7817	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	138.709	N2	C1	H5	109.033
N2	C1	H6	111.367	N2	C1	H7	111.367
N2	C3	O4	172.680	H5	C1	H6	108.158
H5	C1	H7	108.158	H6	C1	H7	108.652

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: PBEPBE/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	-0.547
2	N	-0.330
3	C	0.419
4	O	-0.251
5	H	0.241
6	H	0.234
7	H	0.234

	x	y	z	Total
	2.420	1.422	0.000	2.807
CHELPG
AIM
ESP

	x	y	z
x	4.746	1.966	0.000
y	1.966	5.603	0.000
z	0.000	0.000	3.021

<r²>	84.145
(<r²>)^1/2	9.173

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)