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	hartrees
Energy at 0K	-191.857853
Energy at 298.15K	-191.861105
HF Energy	-191.857853
Nuclear repulsion energy	102.051691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3083	8.10
2	A	3154	3005	17.13
3	A	3135	2986	17.43
4	A	3063	2917	38.70
5	A	2241	2135	749.31
6	A	1517	1445	6.46
7	A	1490	1420	8.37
8	A	1438	1369	2.95
9	A	1425	1357	11.19
10	A	1168	1113	0.98
11	A	1091	1040	9.28
12	A	1053	1003	0.61
13	A	912	868	4.04
14	A	651	620	6.18
15	A	550	524	67.87
16	A	501	478	8.01
17	A	211	201	2.38
18	A	58	55	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	0.128	-0.000
C2	0.472	0.573	-0.000
C3	1.683	-0.334	0.000
O4	-1.864	-0.269	0.000
H5	0.590	1.651	0.000
H6	1.393	-1.387	-0.001
H7	2.301	-0.156	-0.886
H8	2.300	-0.157	0.886

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3161	2.4932	1.1672	2.0400	2.6385	3.2056	3.2053
C2	1.3161		1.5129	2.4833	1.0851	2.1655	2.1589	2.1590
C3	2.4932	1.5129		3.5481	2.2661	1.0927	1.0943	1.0943
O4	1.1672	2.4833	3.5481		3.1166	3.4439	4.2598	4.2592
H5	2.0400	1.0851	2.2661	3.1166		3.1428	2.6419	2.6419
H6	2.6385	2.1655	1.0927	3.4439	3.1428		1.7670	1.7670
H7	3.2056	2.1589	1.0943	4.2598	2.6419	1.7670		1.7722
H8	3.2053	2.1590	1.0943	4.2592	2.6419	1.7670	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.453	C1	C2	H5	116.000
C2	C1	O4	179.837	C2	C3	H6	111.410
C2	C3	H7	110.777	C2	C3	H8	110.781
C3	C2	H5	120.547	H6	C3	H7	107.797
H6	C3	H8	107.797	H7	C3	H8	108.142

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: wB97X-D/cc-pVDZ

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	0.295
2	C	-0.014
3	C	-0.549
4	O	-0.448
5	H	0.201
6	H	0.169
7	H	0.173
8	H	0.173

	x	y	z	Total
	2.007	0.467	-0.000	2.061
CHELPG
AIM
ESP

	x	y	z
x	8.046	0.837	0.000
y	0.837	4.461	0.000
z	0.000	0.000	4.076

<r²>	87.480
(<r²>)^1/2	9.353

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)