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	hartrees
Energy at 0K	-229.780925
Energy at 298.15K	-229.783718
HF Energy	-229.780925
Nuclear repulsion energy	143.021202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3346	51.76
2	A'	3174	3049	6.30
3	A'	3055	2934	0.47
4	A'	2214	2127	53.32
5	A'	1805	1733	199.35
6	A'	1454	1397	17.94
7	A'	1382	1327	56.29
8	A'	1220	1172	150.16
9	A'	982	943	24.16
10	A'	756	726	14.29
11	A'	694	666	42.87
12	A'	608	584	13.79
13	A'	439	421	2.66
14	A'	175	168	4.40
15	A"	3127	3003	4.10
16	A"	1460	1403	12.04
17	A"	1041	1000	7.14
18	A"	749	719	31.41
19	A"	600	576	4.25
20	A"	234	225	2.28
21	A"	114	109	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.731	0.000
C2	0.000	0.499	0.000
O3	-0.816	1.388	0.000
C4	-0.411	-0.898	0.000
C5	-0.738	-2.056	0.000
H6	1.688	1.801	0.000
H7	1.935	0.261	0.879
H8	1.935	0.261	-0.879
H9	-1.044	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5029	2.3933	2.4996	3.5650	1.0896	1.0941	1.0941	4.5703
C2	1.5029		1.2070	1.4566	2.6597	2.1322	2.1391	2.1391	3.7245
O3	2.3933	1.2070		2.3222	3.4451	2.5385	3.1010	3.1010	4.4700
C4	2.4996	1.4566	2.3222		1.2031	3.4197	2.7607	2.7607	2.2679
C5	3.5650	2.6597	3.4451	1.2031		4.5571	3.6454	3.6454	1.0648
H6	1.0896	2.1322	2.5385	3.4197	4.5571		1.7909	1.7909	5.5905
H7	1.0941	2.1391	3.1010	2.7607	3.6454	1.7909		1.7585	4.5589
H8	1.0941	2.1391	3.1010	2.7607	3.6454	1.7909	1.7585		4.5589
H9	4.5703	3.7245	4.4700	2.2679	1.0648	5.5905	4.5589	4.5589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.688	C1	C2	C4	115.251
C2	C1	H6	109.628	C2	C1	H7	109.913
C2	C1	H8	109.913	C2	C4	C5	179.407
O3	C2	C4	121.061	C4	C5	H9	179.105
H6	C1	H7	110.198	H6	C1	H8	110.198
H7	C1	H8	106.957

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

using model chemistry: HSEh1PBE/6-311G**

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	0.144
3	O	-0.266
4	C	0.048
5	C	-0.154
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.126

	x	y	z	Total
	1.978	-2.219	0.000	2.973
CHELPG
AIM
ESP

	x	y	z
x	5.824	0.950	0.000
y	0.950	9.184	0.000
z	0.000	0.000	3.840

<r²>	116.483
(<r²>)^1/2	10.793

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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