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	hartrees
Energy at 0K	-191.707759
Energy at 298.15K	-191.711139
HF Energy	-191.521010
Nuclear repulsion energy	101.798134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3075	5.85
2	A'	3166	3006	18.27
3	A'	3078	2922	37.62
4	A'	2214	2102	517.65
5	A'	1559	1480	4.76
6	A'	1464	1390	13.57
7	A'	1435	1362	2.78
8	A'	1174	1115	0.37
9	A'	1108	1052	11.47
10	A'	918	872	2.89
11	A'	646	614	5.76
12	A'	211	200	2.08
13	A"	3139	2979	25.24
14	A"	1534	1456	5.01
15	A"	1081	1026	0.20
16	A"	533	506	68.99
17	A"	513	487	0.03
18	A"	141	134	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-0.389	0.000
C2	0.000	0.746	0.000
C3	1.511	0.816	0.000
O4	-1.268	-1.400	0.000
H5	-0.591	1.656	0.000
H6	1.952	-0.183	0.000
H7	1.880	1.344	0.885
H8	1.880	1.344	-0.885

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3196	2.4951	1.1736	2.0457	2.6341	3.2103	3.2103
C2	1.3196		1.5127	2.4933	1.0844	2.1621	2.1622	2.1622
C3	2.4951	1.5127		3.5551	2.2632	1.0923	1.0944	1.0944
O4	1.1736	2.4933	3.5551		3.1302	3.4430	4.2692	4.2692
H5	2.0457	1.0844	2.2632	3.1302		3.1379	2.6430	2.6430
H6	2.6341	2.1621	1.0923	3.4430	3.1379		1.7661	1.7661
H7	3.2103	2.1622	1.0944	4.2692	2.6430	1.7661		1.7700
H8	3.2103	2.1622	1.0944	4.2692	2.6430	1.7661	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.362	C1	C2	H5	116.289
C2	C1	O4	179.726	C2	C3	H6	111.165
C2	C3	H7	111.050	C2	C3	H8	111.050
C3	C2	H5	120.350	H6	C3	H7	107.740
H6	C3	H8	107.740	H7	C3	H8	107.940

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: B2PLYP/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	0.464
2	C	-0.291
3	C	-0.470
4	O	-0.425
5	H	0.205
6	H	0.172
7	H	0.173
8	H	0.173

	x	y	z
x	5.228	1.758	0.000
y	1.758	6.033	0.000
z	0.000	0.000	2.972

<r²>	87.567
(<r²>)^1/2	9.358

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)