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	hartrees
Energy at 0K	-191.717233
Energy at 298.15K	-191.720623
HF Energy	-191.717233
Nuclear repulsion energy	102.091230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3078	8.63
2	A'	3159	3016	14.43
3	A'	3059	2921	37.89
4	A'	2241	2139	707.14
5	A'	1514	1446	6.53
6	A'	1430	1366	2.21
7	A'	1418	1354	12.85
8	A'	1161	1109	0.61
9	A'	1087	1038	10.61
10	A'	915	873	3.96
11	A'	651	621	6.27
12	A'	208	199	2.07
13	A"	3126	2984	15.61
14	A"	1485	1418	8.24
15	A"	1053	1005	0.35
16	A"	552	527	68.20
17	A"	509	486	5.97
18	A"	141	134	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	-0.389	0.000
C2	0.000	0.742	0.000
C3	1.507	0.815	0.000
O4	-1.263	-1.396	0.000
H5	-0.597	1.650	0.000
H6	1.953	-0.183	0.000
H7	1.873	1.344	0.886
H8	1.873	1.344	-0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3162	2.4902	1.1677	2.0400	2.6336	3.2047	3.2047
C2	1.3162		1.5088	2.4838	1.0860	2.1606	2.1577	2.1577
C3	2.4902	1.5088		3.5447	2.2633	1.0927	1.0951	1.0951
O4	1.1677	2.4838	3.5447		3.1180	3.4374	4.2582	4.2582
H5	2.0400	1.0860	2.2633	3.1180		3.1395	2.6415	2.6415
H6	2.6336	2.1606	1.0927	3.4374	3.1395		1.7673	1.7673
H7	3.2047	2.1577	1.0951	4.2582	2.6415	1.7673		1.7721
H8	3.2047	2.1577	1.0951	4.2582	2.6415	1.7673	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.508	C1	C2	H5	115.926
C2	C1	O4	179.635	C2	C3	H6	111.306
C2	C3	H7	110.920	C2	C3	H8	110.920
C3	C2	H5	120.566	H6	C3	H7	107.762
H6	C3	H8	107.762	H7	C3	H8	108.023

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: HSEh1PBE/6-31+G**

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	0.269
2	C	0.028
3	C	-0.593
4	O	-0.443
5	H	0.202
6	H	0.175
7	H	0.181
8	H	0.181

	x	y	z	Total
	1.230	1.616	0.000	2.031
CHELPG
AIM
ESP

	x	y	z
x	5.813	1.917	0.000
y	1.917	6.725	0.000
z	0.000	0.000	4.079

<r²>	87.443
(<r²>)^1/2	9.351

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)