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	hartrees
Energy at 0K	-191.873493
Energy at 298.15K	-191.876808
HF Energy	-191.873493
Nuclear repulsion energy	101.966709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3082	6.01
2	A	3064	3017	17.58
3	A	3021	2974	21.66
4	A	2972	2927	47.30
5	A	2153	2120	622.03
6	A	1480	1457	5.20
7	A	1454	1432	5.03
8	A	1390	1368	15.96
9	A	1371	1350	0.60
10	A	1128	1110	0.55
11	A	1056	1040	9.62
12	A	1034	1018	0.19
13	A	883	870	3.03
14	A	635	625	4.62
15	A	510	502	25.06
16	A	495	487	30.09
17	A	202	199	1.50
18	A	135	133	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	0.131	-0.000
C2	0.472	0.573	-0.000
C3	1.683	-0.334	0.000
O4	-1.867	-0.270	0.000
H5	0.593	1.652	0.000
H6	1.389	-1.387	-0.000
H7	2.304	-0.160	-0.886
H8	2.304	-0.160	0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3142	2.4924	1.1725	2.0392	2.6356	3.2080	3.2079
C2	1.3142		1.5131	2.4866	1.0861	2.1637	2.1627	2.1627
C3	2.4924	1.5131		3.5508	2.2664	1.0928	1.0960	1.0960
O4	1.1725	2.4866	3.5508		3.1219	3.4424	4.2656	4.2654
H5	2.0392	1.0861	2.2664	3.1219		3.1419	2.6454	2.6454
H6	2.6356	2.1637	1.0928	3.4424	3.1419		1.7686	1.7686
H7	3.2080	2.1627	1.0960	4.2656	2.6454	1.7686		1.7725
H8	3.2079	2.1627	1.0960	4.2654	2.6454	1.7686	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.511	C1	C2	H5	116.005
C2	C1	O4	179.634	C2	C3	H6	111.237
C2	C3	H7	110.963	C2	C3	H8	110.964
C3	C2	H5	120.484	H6	C3	H7	107.803
H6	C3	H8	107.803	H7	C3	H8	107.921

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B97D3/aug-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	0.365
2	C	-0.119
3	C	-0.414
4	O	-0.438
5	H	0.174
6	H	0.132
7	H	0.150
8	H	0.150

	x	y	z	Total
	1.846	0.419	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	8.750	0.504	-0.000
y	0.504	5.314	-0.000
z	-0.000	-0.000	4.810

<r²>	87.517
(<r²>)^1/2	9.355

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)