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	hartrees
Energy at 0K	-228.589106
Energy at 298.15K	-228.592238
HF Energy	-228.589106
Nuclear repulsion energy	143.595001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3289	41.11
2	A'	3328	2990	12.19
3	A'	3216	2890	3.36
4	A'	2402	2158	68.10
5	A'	2010	1806	262.79
6	A'	1608	1445	12.63
7	A'	1552	1394	27.11
8	A'	1320	1186	168.22
9	A'	1086	976	29.26
10	A'	810	728	40.44
11	A'	792	712	27.49
12	A'	658	591	22.65
13	A'	474	426	3.51
14	A'	203	182	4.23
15	A"	3278	2945	11.51
16	A"	1614	1450	8.14
17	A"	1158	1040	6.82
18	A"	869	781	35.57
19	A"	659	592	13.27
20	A"	277	249	0.95
21	A"	133	120	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.491	-0.724	0.000
C2	0.000	-0.502	0.000
O3	0.795	-1.387	0.000
C4	0.431	0.903	0.000
C5	0.753	2.045	0.000
H6	-1.697	-1.785	0.000
H7	-1.934	-0.260	0.875
H8	-1.934	-0.260	-0.875
H9	1.051	3.060	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5073	2.3801	2.5176	3.5641	1.0810	1.0853	1.0853	4.5584
C2	1.5073		1.1893	1.4695	2.6564	2.1274	2.1369	2.1369	3.7141
O3	2.3801	1.1893		2.3183	3.4324	2.5237	3.0798	3.0798	4.4543
C4	2.5176	1.4695	2.3183		1.1871	3.4280	2.7768	2.7768	2.2448
C5	3.5641	2.6564	3.4324	1.1871		4.5468	3.6469	3.6469	1.0577
H6	1.0810	2.1274	2.5237	3.4280	4.5468		1.7744	1.7744	5.5701
H7	1.0853	2.1369	3.0798	2.7768	3.6469	1.7744		1.7503	4.5496
H8	1.0853	2.1369	3.0798	2.7768	3.6469	1.7744	1.7503		4.5496
H9	4.5584	3.7141	4.4543	2.2448	1.0577	5.5701	4.5496	4.5496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.492	C1	C2	C4	115.496
C2	C1	H6	109.450	C2	C1	H7	109.952
C2	C1	H8	109.952	C2	C4	C5	178.703
O3	C2	C4	121.013	C4	C5	H9	179.375
H6	C1	H7	109.988	H6	C1	H8	109.988
H7	C1	H8	107.489

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

using model chemistry: HF/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	-0.573
2	C	0.525
3	O	-0.482
4	C	0.073
5	C	-0.459
6	H	0.211
7	H	0.199
8	H	0.199
9	H	0.307

	x	y	z	Total
	-2.159	2.430	0.000	3.251
CHELPG
AIM
ESP

	x	y	z
x	4.856	0.692	0.000
y	0.692	8.185	0.000
z	0.000	0.000	3.321

<r²>	116.190
(<r²>)^1/2	10.779

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

using model chemistry: HF/6-31G*

States and conformations

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