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	hartrees
Energy at 0K	-228.676971
Energy at 298.15K	-228.680115
HF Energy	-228.676971
Nuclear repulsion energy	144.022291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3266	50.66
2	A'	3281	2968	12.70
3	A'	3174	2871	2.21
4	A'	2371	2145	55.69
5	A'	1973	1785	297.18
6	A'	1580	1429	14.93
7	A'	1525	1380	27.42
8	A'	1304	1180	153.96
9	A'	1071	969	33.35
10	A'	816	738	41.75
11	A'	784	709	24.63
12	A'	653	591	20.06
13	A'	475	430	3.17
14	A'	203	184	5.59
15	A"	3231	2923	9.05
16	A"	1591	1439	8.62
17	A"	1149	1039	6.66
18	A"	873	790	34.32
19	A"	654	592	12.48
20	A"	269	244	1.79
21	A"	139	126	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.715	0.000
C2	0.000	0.504	0.000
O3	-0.788	1.387	0.000
C4	-0.438	-0.899	0.000
C5	-0.752	-2.038	0.000
H6	1.704	1.772	0.000
H7	1.924	0.244	0.874
H8	1.924	0.244	-0.874
H9	-1.049	-3.050	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5042	2.3739	2.5134	3.5497	1.0789	1.0836	1.0836	4.5407
C2	1.5042		1.1833	1.4690	2.6502	2.1247	2.1287	2.1287	3.7050
O3	2.3739	1.1833		2.3120	3.4246	2.5217	3.0694	3.0694	4.4441
C4	2.5134	1.4690	2.3120		1.1816	3.4238	2.7648	2.7648	2.2363
C5	3.5497	2.6502	3.4246	1.1816		4.5332	3.6230	3.6230	1.0548
H6	1.0789	2.1247	2.5217	3.4238	4.5332		1.7743	1.7743	5.5529
H7	1.0836	2.1287	3.0694	2.7648	3.6230	1.7743		1.7472	4.5220
H8	1.0836	2.1287	3.0694	2.7648	3.6230	1.7743	1.7472		4.5220
H9	4.5407	3.7050	4.4441	2.2363	1.0548	5.5529	4.5220	4.5220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.651	C1	C2	C4	115.416
C2	C1	H6	109.585	C2	C1	H7	109.622
C2	C1	H8	109.622	C2	C4	C5	178.083
O3	C2	C4	120.933	C4	C5	H9	179.029
H6	C1	H7	110.265	H6	C1	H8	110.265
H7	C1	H8	107.452

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

using model chemistry: HF/daug-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	-1.308
2	C	1.109
3	O	-1.540
4	C	1.285
5	C	-1.753
6	H	0.679
7	H	0.293
8	H	0.293
9	H	0.941

	x	y	z	Total
	2.232	-2.355	0.000	3.244
CHELPG
AIM
ESP

	x	y	z
x	6.673	0.623	0.000
y	0.623	9.180	0.000
z	0.000	0.000	5.107

<r²>	115.873
(<r²>)^1/2	10.764

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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