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	hartrees
Energy at 0K	-229.804631
Energy at 298.15K	-229.807430
HF Energy	-229.804631
Nuclear repulsion energy	143.203548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3339	52.11
2	A'	3170	3047	5.54
3	A'	3054	2935	0.41
4	A'	2214	2128	50.03
5	A'	1795	1725	196.42
6	A'	1452	1396	16.86
7	A'	1380	1327	49.55
8	A'	1220	1172	145.66
9	A'	981	943	24.46
10	A'	755	726	14.16
11	A'	689	662	42.42
12	A'	606	583	12.74
13	A'	439	422	2.73
14	A'	176	169	4.79
15	A"	3122	3000	2.70
16	A"	1459	1402	10.29
17	A"	1041	1000	6.39
18	A"	747	718	32.95
19	A"	598	575	4.37
20	A"	237	228	1.84
21	A"	114	110	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.728	0.000
C2	0.000	0.498	0.000
O3	-0.814	1.389	0.000
C4	-0.414	-0.896	0.000
C5	-0.736	-2.053	0.000
H6	1.690	1.795	0.000
H7	1.931	0.255	0.877
H8	1.931	0.255	-0.877
H9	-1.039	-3.073	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5004	2.3903	2.4968	3.5573	1.0877	1.0923	1.0923	4.5611
C2	1.5004		1.2066	1.4548	2.6556	2.1303	2.1345	2.1345	3.7195
O3	2.3903	1.2066		2.3200	3.4430	2.5369	3.0965	3.0965	4.4676
C4	2.4968	1.4548	2.3200		1.2008	3.4163	2.7554	2.7554	2.2647
C5	3.5573	2.6556	3.4430	1.2008		4.5492	3.6342	3.6342	1.0640
H6	1.0877	2.1303	2.5369	3.4163	4.5492		1.7887	1.7887	5.5811
H7	1.0923	2.1345	3.0965	2.7554	3.6342	1.7887		1.7546	4.5460
H8	1.0923	2.1345	3.0965	2.7554	3.6342	1.7887	1.7546		4.5460
H9	4.5611	3.7195	4.4676	2.2647	1.0640	5.5811	4.5460	4.5460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.653	C1	C2	C4	115.310
C2	C1	H6	109.766	C2	C1	H7	109.824
C2	C1	H8	109.824	C2	C4	C5	179.020
O3	C2	C4	121.037	C4	C5	H9	178.983
H6	C1	H7	110.264	H6	C1	H8	110.264
H7	C1	H8	106.857

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

using model chemistry: HSEh1PBE/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	-0.281
2	C	0.196
3	O	-0.240
4	C	0.014
5	C	-0.186
6	H	0.119
7	H	0.111
8	H	0.111
9	H	0.155

	x	y	z	Total
	2.026	-2.210	0.000	2.998
CHELPG
AIM
ESP

	x	y	z
x	6.466	0.938	0.000
y	0.938	9.588	0.000
z	0.000	0.000	4.465

<r²>	116.256
(<r²>)^1/2	10.782

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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