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	hartrees
Energy at 0K	-189.827286
Energy at 298.15K	-189.830766
Nuclear repulsion energy	101.667123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3073	12.56
2	A'	3075	3024	8.44
3	A'	2977	2928	23.32
4	A'	2214	2177	377.35
5	A'	1507	1482	10.72
6	A'	1413	1390	9.03
7	A'	1385	1363	0.59
8	A'	1164	1145	3.20
9	A'	1078	1060	17.47
10	A'	908	893	4.50
11	A'	669	658	7.29
12	A'	218	214	0.84
13	A"	3038	2988	12.59
14	A"	1489	1464	12.78
15	A"	1046	1029	0.28
16	A"	630	620	74.37
17	A"	527	518	21.66
18	A"	147	144	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.664	-0.387	0.000
C2	0.000	0.738	0.000
C3	1.499	0.830	0.000
O4	-1.265	-1.415	0.000
H5	-0.584	1.665	0.000
H6	1.963	-0.171	0.000
H7	1.861	1.369	0.895
H8	1.861	1.369	-0.895

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3058	2.4817	1.1907	2.0535	2.6356	3.2029	3.2029
C2	1.3058		1.5022	2.4966	1.0957	2.1633	2.1596	2.1596
C3	2.4817	1.5022		3.5606	2.2443	1.1028	1.1058	1.1058
O4	1.1907	2.4966	3.5606		3.1542	3.4592	4.2803	4.2803
H5	2.0535	1.0957	2.2443	3.1542		3.1396	2.6204	2.6204
H6	2.6356	2.1633	1.1028	3.4592	3.1396		1.7839	1.7839
H7	3.2029	2.1596	1.1058	4.2803	2.6204	1.7839		1.7902
H8	3.2029	2.1596	1.1058	4.2803	2.6204	1.7839	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.050	C1	C2	H5	117.270
C2	C1	O4	179.774	C2	C3	H6	111.360
C2	C3	H7	110.881	C2	C3	H8	110.881
C3	C2	H5	118.680	H6	C3	H7	107.742
H6	C3	H8	107.742	H7	C3	H8	108.087

All results from a given calculation for C₃H₄O (Methylketene)

using model chemistry: LSDA/3-21G

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	0.360
2	C	-0.283
3	C	-0.657
4	O	-0.386
5	H	0.262
6	H	0.230
7	H	0.237
8	H	0.237

	x	y	z	Total
	1.068	1.448	0.000	1.799
CHELPG
AIM
ESP

	x	y	z
x	4.972	1.697	0.000
y	1.697	5.702	0.000
z	0.000	0.000	2.543

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (Methylketene)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₃H₄O (Methylketene)