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	hartrees
Energy at 0K	-207.913370
Energy at 298.15K
HF Energy	-207.913370
Nuclear repulsion energy	102.607652

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'	3138	3018	17.66	97.11	0.65	0.79
2	A'	3044	2928	48.62	191.00	0.02	0.04
3	A'	2407	2316	851.72	10.89	0.20	0.33
4	A'	1539	1480	6.01	22.14	0.75	0.86
5	A'	1516	1458	32.45	16.20	0.64	0.78
6	A'	1470	1414	3.35	51.53	0.33	0.50
7	A'	1183	1138	7.55	2.32	0.71	0.83
8	A'	837	805	37.95	5.18	0.27	0.43
9	A'	527	507	27.21	0.60	0.42	0.59
10	A'	125	120	14.52	2.18	0.74	0.85
11	A"	3110	2992	23.27	86.00	0.75	0.86
12	A"	1546	1487	8.99	26.86	0.75	0.86
13	A"	1164	1120	0.00	2.10	0.75	0.86
14	A"	507	488	27.71	0.69	0.75	0.86
15	A"	48	46	7.00	2.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.003	1.503	0.000
N2	0.000	0.483	0.000
C3	-0.406	-0.643	0.000
O4	-0.923	-1.735	0.000
H5	0.525	2.485	0.000
H6	1.638	1.428	0.890
H7	1.638	1.428	-0.890

	C1	N2	C3	O4	H5	H6	H7
C1		1.4303	2.5666	3.7669	1.0927	1.0960	1.0960
N2	1.4303		1.1965	2.4020	2.0701	2.0902	2.0902
C3	2.5666	1.1965		1.2083	3.2635	3.0428	3.0428
O4	3.7669	2.4020	1.2083		4.4616	4.1658	4.1658
H5	1.0927	2.0701	3.2635	4.4616		1.7745	1.7745
H6	1.0960	2.0902	3.0428	4.1658	1.7745		1.7802
H7	1.0960	2.0902	3.0428	4.1658	1.7745	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	155.327	N2	C1	H5	109.549
N2	C1	H6	110.969	N2	C1	H7	110.969
N2	C3	O4	174.539	H5	C1	H6	108.335
H5	C1	H7	108.335	H6	C1	H7	108.604

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: B3LYP/6-31G

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	-0.233
2	N	-0.323
3	C	0.400
4	O	-0.378
5	H	0.182
6	H	0.176
7	H	0.176

	x	y	z	Total
	2.407	2.975	0.000	3.826
CHELPG
AIM
ESP

	x	y	z
x	3.439	1.779	0.000
y	1.779	6.282	0.000
z	0.000	0.000	2.528

<r²>	87.654
(<r²>)^1/2	9.362

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)