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	hartrees
Energy at 0K	-206.885925
Energy at 298.15K
HF Energy	-206.885925
Nuclear repulsion energy	105.534770

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'	3272	2973	21.98	68.80	0.62	0.77
2	A'	3184	2892	46.96	173.93	0.01	0.02
3	A'	2486	2259	1739.18	3.22	0.01	0.02
4	A'	1639	1489	0.99	5.47	0.10	0.19
5	A'	1606	1459	12.65	11.16	0.52	0.68
6	A'	1577	1433	54.47	8.54	0.18	0.31
7	A'	1252	1137	29.57	0.99	0.67	0.80
8	A'	927	842	45.82	10.08	0.14	0.25
9	A'	740	672	54.52	0.34	0.59	0.74
10	A'	149	135	23.77	1.00	0.72	0.84
11	A"	3245	2948	27.34	61.81	0.75	0.86
12	A"	1629	1479	6.28	7.45	0.75	0.86
13	A"	1231	1118	0.96	0.50	0.75	0.86
14	A"	706	642	44.12	0.72	0.75	0.86
15	A"	26i	24i	2.30	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	1.082	0.000
N2	0.000	0.565	0.000
C3	-0.571	-0.464	0.000
O4	-1.210	-1.416	0.000
H5	1.299	2.159	0.000
H6	1.877	0.756	0.881
H7	1.877	0.756	-0.881

	C1	N2	C3	O4	H5	H6	H7
C1		1.4391	2.4604	3.5722	1.0775	1.0807	1.0807
N2	1.4391		1.1764	2.3214	2.0561	2.0821	2.0821
C3	2.4604	1.1764		1.1470	3.2209	2.8734	2.8734
O4	3.5722	2.3214	1.1470		4.3676	3.8761	3.8761
H5	1.0775	2.0561	3.2209	4.3676		1.7547	1.7547
H6	1.0807	2.0821	2.8734	3.8761	1.7547		1.7623
H7	1.0807	2.0821	2.8734	3.8761	1.7547	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	140.124	N2	C1	H5	108.725
N2	C1	H6	110.634	N2	C1	H7	110.634
N2	C3	O4	175.198	H5	C1	H6	108.782
H5	C1	H7	108.782	H6	C1	H7	109.240

All results from a given calculation for CH₃NCO (methylisocyante)

using model chemistry: HF/cc-pVQZ

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	-0.007
2	N	-0.490
3	C	0.644
4	O	-0.402
5	H	0.104
6	H	0.076
7	H	0.076

	x	y	z	Total
	2.673	1.604	0.000	3.118
CHELPG
AIM
ESP

	x	y	z
x	4.887	1.617	0.000
y	1.617	5.505	0.000
z	0.000	0.000	3.447

<r²>	81.858
(<r²>)^1/2	9.048

All results from a given calculation for CH3NCO (methylisocyante)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₃NCO (methylisocyante)