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	hartrees
Energy at 0K	-191.871009
Energy at 298.15K	-191.874327
HF Energy	-191.871009
Nuclear repulsion energy	101.969521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3088	5.79
2	A	3064	3022	19.10
3	A	3020	2978	25.32
4	A	2972	2930	46.62
5	A	2164	2134	584.26
6	A	1481	1460	5.00
7	A	1455	1435	4.79
8	A	1390	1371	14.73
9	A	1373	1354	0.96
10	A	1129	1113	0.43
11	A	1057	1042	9.86
12	A	1033	1019	0.10
13	A	884	871	3.10
14	A	635	626	4.91
15	A	512	505	28.26
16	A	496	489	29.61
17	A	202	199	1.46
18	A	136	134	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.130	-0.000
C2	0.472	0.572	-0.000
C3	1.684	-0.334	0.000
O4	-1.867	-0.270	0.000
H5	0.593	1.652	0.000
H6	1.391	-1.387	-0.000
H7	2.305	-0.159	-0.886
H8	2.305	-0.159	0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3141	2.4925	1.1723	2.0394	2.6361	3.2087	3.2086
C2	1.3141		1.5129	2.4864	1.0860	2.1636	2.1632	2.1632
C3	2.4925	1.5129		3.5514	2.2653	1.0929	1.0962	1.0962
O4	1.1723	2.4864	3.5514		3.1216	3.4439	4.2666	4.2665
H5	2.0394	1.0860	2.2653	3.1216		3.1413	2.6450	2.6450
H6	2.6361	2.1636	1.0929	3.4439	3.1413		1.7685	1.7685
H7	3.2087	2.1632	1.0962	4.2666	2.6450	1.7685		1.7724
H8	3.2086	2.1632	1.0962	4.2665	2.6450	1.7685	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.511	C1	C2	H5	116.097
C2	C1	O4	179.236	C2	C3	H6	111.151
C2	C3	H7	111.027	C2	C3	H8	111.030
C3	C2	H5	120.392	H6	C3	H7	107.768
H6	C3	H8	107.769	H7	C3	H8	107.944

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B97D3/cc-pVTZ

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	0.234
2	C	-0.282
3	C	-0.225
4	O	-0.153
5	H	0.141
6	H	0.090
7	H	0.098
8	H	0.098

	x	y	z	Total
	1.739	0.407	0.000	1.785
CHELPG
AIM
ESP

	x	y	z
x	8.196	0.548	0.000
y	0.548	4.775	0.000
z	0.000	0.000	3.972

<r²>	87.379
(<r²>)^1/2	9.348

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)