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	hartrees
Energy at 0K	-229.689627
Energy at 298.15K	-229.692129
HF Energy	-229.689627
Nuclear repulsion energy	141.443470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3366	42.12
2	A'	3110	3066	6.16
3	A'	2989	2946	0.81
4	A'	2140	2109	48.71
5	A'	1710	1686	144.30
6	A'	1439	1419	17.48
7	A'	1353	1334	39.21
8	A'	1186	1170	148.78
9	A'	954	940	26.97
10	A'	734	724	9.73
11	A'	588	580	32.15
12	A'	556	548	22.84
13	A'	421	415	2.99
14	A'	162	159	3.76
15	A"	3057	3013	4.00
16	A"	1444	1424	10.17
17	A"	1012	998	6.63
18	A"	635	626	36.15
19	A"	572	564	0.01
20	A"	227	224	0.81
21	A"	103	101	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.758	0.000
C2	0.000	0.495	0.000
O3	-0.844	1.390	0.000
C4	-0.397	-0.909	0.000
C5	-0.730	-2.085	0.000
H6	1.675	1.843	0.000
H7	1.964	0.296	0.887
H8	1.964	0.296	-0.887
H9	-1.051	-3.111	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5170	2.4222	2.5207	3.6094	1.0997	1.1046	1.1046	4.6309
C2	1.5170		1.2298	1.4594	2.6813	2.1499	2.1638	2.1638	3.7564
O3	2.4222	1.2298		2.3418	3.4760	2.5601	3.1412	3.1412	4.5053
C4	2.5207	1.4594	2.3418		1.2219	3.4446	2.7946	2.7946	2.2971
C5	3.6094	2.6813	3.4760	1.2219		4.6054	3.7028	3.7028	1.0753
H6	1.0997	2.1499	2.5601	3.4446	4.6054		1.8059	1.8059	5.6542
H7	1.1046	2.1638	3.1412	2.7946	3.7028	1.8059		1.7735	4.6347
H8	1.1046	2.1638	3.1412	2.7946	3.7028	1.8059	1.7735		4.6347
H9	4.6309	3.7564	4.5053	2.2971	1.0753	5.6542	4.6347	4.6347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.391	C1	C2	C4	115.740
C2	C1	H6	109.453	C2	C1	H7	110.260
C2	C1	H8	110.260	C2	C4	C5	179.932
O3	C2	C4	120.868	C4	C5	H9	178.504
H6	C1	H7	110.024	H6	C1	H8	110.024
H7	C1	H8	106.790

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: PBEPBE/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	-0.566
2	C	0.283
3	O	-0.374
4	C	0.328
5	C	-0.471
6	H	0.196
7	H	0.195
8	H	0.195
9	H	0.215

	x	y	z	Total
	1.868	-2.151	0.000	2.849
CHELPG
AIM
ESP

	x	y	z
x	5.584	1.073	0.000
y	1.073	9.340	0.000
z	0.000	0.000	3.459

<r²>	118.252
(<r²>)^1/2	10.874

All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)