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	hartrees
Energy at 0K	-206.846044
Energy at 298.15K
HF Energy	-206.846044
Nuclear repulsion energy	105.332637

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'	3284	2984	25.78	80.07	0.64	0.78
2	A'	3187	2896	47.54	150.85	0.01	0.02
3	A'	2521	2290	1690.72	2.90	0.04	0.08
4	A'	1646	1496	2.23	5.85	0.12	0.22
5	A'	1608	1461	10.84	15.86	0.64	0.78
6	A'	1579	1434	56.76	10.71	0.41	0.58
7	A'	1251	1137	27.26	2.56	0.60	0.75
8	A'	931	846	52.08	9.87	0.20	0.34
9	A'	734	667	57.98	0.27	0.69	0.82
10	A'	144	131	24.11	0.94	0.75	0.85
11	A"	3253	2955	34.34	69.09	0.75	0.86
12	A"	1629	1480	6.21	13.13	0.75	0.86
13	A"	1228	1116	0.99	1.78	0.75	0.86
14	A"	702	638	54.69	0.89	0.75	0.86
15	A"	34	31	3.21	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.337	1.099	0.000
N2	0.000	0.560	0.000
C3	-0.569	-0.472	0.000
O4	-1.205	-1.428	0.000
H5	1.275	2.177	0.000
H6	1.876	0.780	0.884
H7	1.876	0.780	-0.884

	C1	N2	C3	O4	H5	H6	H7
C1		1.4414	2.4693	3.5840	1.0798	1.0834	1.0834
N2	1.4414		1.1780	2.3246	2.0590	2.0857	2.0857
C3	2.4693	1.1780		1.1486	3.2269	2.8851	2.8851
O4	3.5840	2.3246	1.1486		4.3754	3.8919	3.8919
H5	1.0798	2.0590	3.2269	4.3754		1.7594	1.7594
H6	1.0834	2.0857	2.8851	3.8919	1.7594		1.7671
H7	1.0834	2.0857	2.8851	3.8919	1.7594	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.810	N2	C1	H5	108.660
N2	C1	H6	110.588	N2	C1	H7	110.588
N2	C3	O4	175.220	H5	C1	H6	108.843
H5	C1	H7	108.843	H6	C1	H7	109.276

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/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	-0.061
2	N	-0.572
3	C	0.695
4	O	-0.401
5	H	0.118
6	H	0.111
7	H	0.111

	x	y	z	Total
	2.771	1.615	0.000	3.207
CHELPG
AIM
ESP

	x	y	z
x	4.166	1.657	0.000
y	1.657	5.035	0.000
z	0.000	0.000	2.806

<r²>	82.164
(<r²>)^1/2	9.064

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)