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	hartrees
Energy at 0K	-191.919068
Energy at 298.15K	-191.922328
HF Energy	-191.919068
Nuclear repulsion energy	102.654033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3076	8.13
2	A	3138	3000	16.51
3	A	3116	2979	18.69
4	A	3054	2919	35.84
5	A	2244	2145	736.17
6	A	1512	1445	5.12
7	A	1485	1419	6.50
8	A	1433	1370	3.75
9	A	1419	1356	9.53
10	A	1164	1113	0.52
11	A	1090	1042	7.78
12	A	1054	1008	0.40
13	A	909	869	4.00
14	A	658	629	5.36
15	A	564	540	36.03
16	A	506	483	30.79
17	A	210	201	2.02
18	A	52	50	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.763	0.127	-0.000
C2	0.466	0.571	-0.000
C3	1.674	-0.332	0.000
O4	-1.851	-0.269	0.000
H5	0.581	1.646	0.001
H6	1.383	-1.381	-0.001
H7	2.290	-0.156	-0.882
H8	2.289	-0.157	0.883

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3072	2.4797	1.1576	2.0280	2.6228	3.1903	3.1899
C2	1.3072		1.5078	2.4649	1.0807	2.1564	2.1521	2.1522
C3	2.4797	1.5078		3.5250	2.2596	1.0885	1.0904	1.0904
O4	1.1576	2.4649	3.5250		3.0954	3.4191	4.2349	4.2342
H5	2.0280	1.0807	2.2596	3.0954		3.1311	2.6356	2.6355
H6	2.6228	2.1564	1.0885	3.4191	3.1311		1.7607	1.7607
H7	3.1903	2.1521	1.0904	4.2349	2.6356	1.7607		1.7655
H8	3.1899	2.1522	1.0904	4.2342	2.6355	1.7607	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.346	C1	C2	H5	115.941
C2	C1	O4	179.815	C2	C3	H6	111.292
C2	C3	H7	110.832	C2	C3	H8	110.836
C3	C2	H5	120.713	H6	C3	H7	107.816
H6	C3	H8	107.817	H7	C3	H8	108.110

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: wB97X-D/cc-pVTZ

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	0.272
2	C	-0.331
3	C	-0.208
4	O	-0.170
5	H	0.161
6	H	0.088
7	H	0.094
8	H	0.094

	x	y	z	Total
	1.760	0.416	0.000	1.809
CHELPG
AIM
ESP

	x	y	z
x	7.887	0.601	0.000
y	0.601	4.634	0.000
z	0.000	0.000	3.889

<r²>	86.421
(<r²>)^1/2	9.296

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)