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	hartrees
Energy at 0K	-191.920393
Energy at 298.15K	-191.923757
HF Energy	-191.920393
Nuclear repulsion energy	101.700167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3077	4.69
2	A	3140	3012	20.75
3	A	3096	2971	31.16
4	A	3043	2919	45.26
5	A	2212	2122	556.31
6	A	1549	1486	4.64
7	A	1525	1463	4.47
8	A	1449	1390	16.95
9	A	1421	1363	1.84
10	A	1167	1119	0.59
11	A	1094	1049	12.03
12	A	1065	1021	0.17
13	A	907	871	2.70
14	A	640	614	6.00
15	A	521	500	68.36
16	A	513	492	0.41
17	A	207	199	1.86
18	A	148	142	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.768	0.130	-0.000
C2	0.475	0.574	-0.000
C3	1.687	-0.335	0.000
O4	-1.872	-0.270	0.000
H5	0.601	1.653	0.000
H6	1.392	-1.388	-0.000
H7	2.309	-0.160	-0.887
H8	2.308	-0.161	0.887

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3203	2.4996	1.1733	2.0479	2.6402	3.2155	3.2153
C2	1.3203		1.5155	2.4936	1.0863	2.1656	2.1653	2.1653
C3	2.4996	1.5155		3.5596	2.2659	1.0936	1.0968	1.0968
O4	1.1733	2.4936	3.5596		3.1319	3.4495	4.2746	4.2743
H5	2.0479	1.0863	2.2659	3.1319		3.1423	2.6444	2.6446
H6	2.6402	2.1656	1.0936	3.4495	3.1423		1.7702	1.7702
H7	3.2155	2.1653	1.0968	4.2746	2.6444	1.7702		1.7741
H8	3.2153	2.1653	1.0968	4.2743	2.6446	1.7702	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.489	C1	C2	H5	116.291
C2	C1	O4	179.723	C2	C3	H6	111.170
C2	C3	H7	110.950	C2	C3	H8	110.953
C3	C2	H5	120.219	H6	C3	H7	107.832
H6	C3	H8	107.833	H7	C3	H8	107.959

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: TPSSh/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	0.434
2	C	-0.289
3	C	-0.491
4	O	-0.389
5	H	0.204
6	H	0.176
7	H	0.178
8	H	0.178

	x	y	z	Total
	1.774	0.448	0.000	1.830
CHELPG
AIM
ESP

	x	y	z
x	7.366	0.672	0.000
y	0.672	4.033	0.000
z	0.000	0.000	3.020

<r²>	87.515
(<r²>)^1/2	9.355

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)