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	hartrees
Energy at 0K	-191.679420
Energy at 298.15K	-191.682701
HF Energy	-191.679420
Nuclear repulsion energy	101.239380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3081	5.89
2	A'	3075	3025	15.06
3	A'	2975	2926	40.49
4	A'	2181	2145	488.23
5	A'	1490	1465	5.65
6	A'	1392	1370	12.37
7	A'	1384	1361	2.47
8	A'	1135	1116	0.30
9	A'	1059	1041	12.74
10	A'	892	878	3.17
11	A'	625	615	6.04
12	A'	200	196	1.40
13	A"	3030	2980	23.53
14	A"	1465	1441	5.92
15	A"	1025	1008	0.02
16	A"	502	494	57.28
17	A"	494	486	7.77
18	A"	142	140	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.676	-0.393	0.000
C2	0.000	0.747	0.000
C3	1.515	0.825	0.000
O4	-1.272	-1.410	0.000
H5	-0.598	1.664	0.000
H6	1.968	-0.178	0.000
H7	1.886	1.360	0.892
H8	1.886	1.360	-0.892

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3257	2.5072	1.1789	2.0585	2.6525	3.2300	3.2300
C2	1.3257		1.5172	2.5045	1.0942	2.1746	2.1744	2.1744
C3	2.5072	1.5172		3.5731	2.2732	1.1010	1.1043	1.1043
O4	1.1789	2.5045	3.5731		3.1471	3.4663	4.2946	4.2946
H5	2.0585	1.0942	2.2732	3.1471		3.1583	2.6564	2.6564
H6	2.6525	2.1746	1.1010	3.4663	3.1583		1.7803	1.7803
H7	3.2300	2.1744	1.1043	4.2946	2.6564	1.7803		1.7845
H8	3.2300	2.1744	1.1043	4.2946	2.6564	1.7803	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.606	C1	C2	H5	116.241
C2	C1	O4	179.728	C2	C3	H6	111.323
C2	C3	H7	111.108	C2	C3	H8	111.108
C3	C2	H5	120.154	H6	C3	H7	107.665
H6	C3	H8	107.665	H7	C3	H8	107.801

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: PBEPBEultrafine/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	0.396
2	C	-0.261
3	C	-0.504
4	O	-0.357
5	H	0.192
6	H	0.176
7	H	0.179
8	H	0.179

	x	y	z	Total
	1.038	1.427	0.000	1.764
CHELPG
AIM
ESP

	x	y	z
x	5.476	1.801	0.000
y	1.801	6.152	-0.001
z	0.000	-0.001	3.054

<r²>	88.160
(<r²>)^1/2	9.389

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)