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	hartrees
Energy at 0K	-204.083836
Energy at 298.15K
HF Energy	-204.083836
Nuclear repulsion energy	103.103504

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'	3738	3052	0.01	37.70	0.70	0.83
2	A'	3542	2892	5.48	42.77	0.01	0.01
3	A'	2512	2051	652.47	2.02	0.44	0.61
4	A'	1796	1466	4.70	15.28	0.74	0.85
5	A'	1721	1405	46.51	6.49	0.75	0.86
6	A'	1572	1283	43.37	2.23	0.36	0.53
7	A'	1300	1062	27.60	3.57	0.55	0.71
8	A'	1022	834	12.11	18.36	0.21	0.35
9	A'	677	553	33.34	0.41	0.75	0.85
10	A'	213	174	15.30	0.62	0.67	0.80
11	A"	3713	3031	0.89	28.91	0.75	0.86
12	A"	1807	1475	4.36	20.22	0.75	0.86
13	A"	1271	1038	3.24	2.44	0.75	0.86
14	A"	542	443	39.04	0.47	0.75	0.86
15	A"	92	75	1.86	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.473	0.847	0.000
N2	0.000	0.699	0.000
C3	-0.594	-0.384	0.000
O4	-1.352	-1.297	0.000
H5	1.704	1.912	0.000
H6	1.920	0.395	0.888
H7	1.920	0.395	-0.888

	C1	N2	C3	O4	H5	H6	H7
C1		1.4806	2.4060	3.5465	1.0897	1.0926	1.0926
N2	1.4806		1.2347	2.4104	2.0915	2.1373	2.1373
C3	2.4060	1.2347		1.1866	3.2481	2.7779	2.7779
O4	3.5465	2.4104	1.1866		4.4310	3.7891	3.7891
H5	1.0897	2.0915	3.2481	4.4310		1.7717	1.7717
H6	1.0926	2.1373	2.7779	3.7891	1.7717		1.7769
H7	1.0926	2.1373	2.7779	3.7891	1.7717	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	124.521	N2	C1	H5	107.957
N2	C1	H6	111.439	N2	C1	H7	111.439
N2	C3	O4	169.080	H5	C1	H6	108.553
H5	C1	H7	108.553	H6	C1	H7	108.813

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/STO-3G

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	-0.074
2	N	-0.327
3	C	0.376
4	O	-0.222
5	H	0.089
6	H	0.079
7	H	0.079

	x	y	z	Total
	2.068	0.061	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	2.866	1.627	0.000
y	1.627	3.037	0.000
z	0.000	0.000	1.154

<r²>	81.287
(<r²>)^1/2	9.016

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)