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	hartrees
Energy at 0K	-229.725614
Energy at 298.15K	-229.728366
HF Energy	-229.725614
Nuclear repulsion energy	142.640796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3339	50.62
2	A'	3198	3052	5.04
3	A'	3071	2931	0.55
4	A'	2231	2129	57.92
5	A'	1817	1734	177.38
6	A'	1467	1400	15.38
7	A'	1393	1329	49.32
8	A'	1229	1173	151.73
9	A'	987	942	20.31
10	A'	760	726	12.36
11	A'	654	624	48.77
12	A'	606	579	10.19
13	A'	437	417	2.94
14	A'	174	166	3.88
15	A"	3149	3005	3.30
16	A"	1474	1407	10.50
17	A"	1043	996	7.34
18	A"	712	680	36.33
19	A"	600	572	2.55
20	A"	244	233	0.96
21	A"	114	109	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.735	0.000
C2	0.000	0.497	0.000
O3	-0.820	1.392	0.000
C4	-0.411	-0.900	0.000
C5	-0.735	-2.064	0.000
H6	1.683	1.808	0.000
H7	1.941	0.269	0.880
H8	1.941	0.269	-0.880
H9	-1.041	-3.087	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5051	2.3981	2.5047	3.5742	1.0906	1.0950	1.0950	4.5821
C2	1.5051		1.2136	1.4565	2.6652	2.1334	2.1432	2.1432	3.7323
O3	2.3981	1.2136		2.3279	3.4571	2.5382	3.1080	3.1080	4.4841
C4	2.5047	1.4565	2.3279		1.2088	3.4233	2.7696	2.7696	2.2759
C5	3.5742	2.6652	3.4571	1.2088		4.5658	3.6579	3.6579	1.0672
H6	1.0906	2.1334	2.5382	3.4233	4.5658		1.7917	1.7917	5.6019
H7	1.0950	2.1432	3.1080	2.7696	3.6579	1.7917		1.7602	4.5743
H8	1.0950	2.1432	3.1080	2.7696	3.6579	1.7917	1.7602		4.5743
H9	4.5821	3.7323	4.4841	2.2759	1.0672	5.6019	4.5743	4.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.431	C1	C2	C4	115.488
C2	C1	H6	109.519	C2	C1	H7	110.030
C2	C1	H8	110.030	C2	C4	C5	179.186
O3	C2	C4	121.081	C4	C5	H9	178.957
H6	C1	H7	110.127	H6	C1	H8	110.127
H7	C1	H8	106.977

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

using model chemistry: HSEh1PBE/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	-0.463
2	C	0.333
3	O	-0.405
4	C	0.240
5	C	-0.426
6	H	0.170
7	H	0.167
8	H	0.167
9	H	0.217

	x	y	z	Total
	1.978	-2.252	0.000	2.998
CHELPG
AIM
ESP

	x	y	z
x	5.335	0.932	0.000
y	0.932	8.924	0.000
z	0.000	0.000	3.439

<r²>	116.665
(<r²>)^1/2	10.801

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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