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	hartrees
Energy at 0K	-191.868359
Energy at 298.15K	-191.871672
HF Energy	-191.868359
Nuclear repulsion energy	101.995929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3084	6.09
2	A	3058	3019	18.42
3	A	3016	2977	21.73
4	A	2967	2928	46.24
5	A	2159	2131	623.27
6	A	1481	1461	5.57
7	A	1455	1436	5.21
8	A	1390	1372	15.66
9	A	1371	1353	0.60
10	A	1128	1113	0.50
11	A	1055	1042	9.79
12	A	1031	1018	0.23
13	A	883	872	3.16
14	A	637	629	4.55
15	A	513	507	25.11
16	A	497	490	30.31
17	A	204	201	1.52
18	A	133	132	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	0.131	-0.000
C2	0.472	0.574	-0.000
C3	1.683	-0.335	0.000
O4	-1.865	-0.271	0.000
H5	0.593	1.654	0.000
H6	1.388	-1.387	-0.000
H7	2.304	-0.161	-0.886
H8	2.304	-0.161	0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3144	2.4922	1.1710	2.0402	2.6353	3.2080	3.2079
C2	1.3144		1.5137	2.4853	1.0863	2.1646	2.1635	2.1635
C3	2.4922	1.5137		3.5486	2.2673	1.0929	1.0961	1.0961
O4	1.1710	2.4853	3.5486		3.1217	3.4399	4.2637	4.2635
H5	2.0402	1.0863	2.2673	3.1217		3.1431	2.6468	2.6468
H6	2.6353	2.1646	1.0929	3.4399	3.1431		1.7683	1.7683
H7	3.2080	2.1635	1.0961	4.2637	2.6468	1.7683		1.7726
H8	3.2079	2.1635	1.0961	4.2635	2.6468	1.7683	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.464	C1	C2	H5	116.089
C2	C1	O4	179.025	C2	C3	H6	111.189
C2	C3	H7	111.007	C2	C3	H8	111.010
C3	C2	H5	120.448	H6	C3	H7	107.758
H6	C3	H8	107.758	H7	C3	H8	107.968

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.630
2	C	-0.208
3	C	-0.285
4	O	-0.621
5	H	0.119
6	H	0.115
7	H	0.125
8	H	0.125

	x	y	z	Total
	1.860	0.423	0.000	1.908
CHELPG
AIM
ESP

	x	y	z
x	8.634	0.542	0.000
y	0.542	5.185	0.000
z	0.000	0.000	4.737

<r²>	87.471
(<r²>)^1/2	9.353

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)