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	hartrees
Energy at 0K	-229.952158
Energy at 298.15K	-229.954990
HF Energy	-229.952158
Nuclear repulsion energy	142.912744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3329	47.77
2	A'	3175	3037	7.37
3	A'	3059	2926	0.86
4	A'	2231	2134	55.32
5	A'	1828	1749	210.91
6	A'	1470	1406	16.86
7	A'	1401	1340	48.24
8	A'	1220	1167	154.46
9	A'	993	950	30.04
10	A'	749	717	17.29
11	A'	704	673	40.05
12	A'	610	584	16.50
13	A'	446	426	2.18
14	A'	178	170	4.45
15	A"	3133	2996	5.36
16	A"	1470	1406	11.88
17	A"	1051	1005	7.27
18	A"	757	724	30.94
19	A"	607	580	6.11
20	A"	234	224	2.61
21	A"	122	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.726	0.000
C2	0.000	0.503	0.000
O3	-0.812	1.392	0.000
C4	-0.418	-0.901	0.000
C5	-0.744	-2.056	0.000
H6	1.699	1.795	0.000
H7	1.936	0.254	0.880
H8	1.936	0.254	-0.880
H9	-1.047	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5071	2.3968	2.5073	3.5679	1.0892	1.0935	1.0935	4.5707
C2	1.5071		1.2041	1.4645	2.6645	2.1340	2.1410	2.1410	3.7289
O3	2.3968	1.2041		2.3267	3.4486	2.5423	3.1014	3.1014	4.4746
C4	2.5073	1.4645	2.3267		1.2001	3.4271	2.7654	2.7654	2.2644
C5	3.5679	2.6645	3.4486	1.2001		4.5599	3.6458	3.6458	1.0644
H6	1.0892	2.1340	2.5423	3.4271	4.5599		1.7903	1.7903	5.5913
H7	1.0935	2.1410	3.1014	2.7654	3.6458	1.7903		1.7608	4.5563
H8	1.0935	2.1410	3.1014	2.7654	3.6458	1.7903	1.7608		4.5563
H9	4.5707	3.7289	4.4746	2.2644	1.0644	5.5913	4.5563	4.5563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.882	C1	C2	C4	115.073
C2	C1	H6	109.509	C2	C1	H7	109.807
C2	C1	H8	109.807	C2	C4	C5	179.216
O3	C2	C4	121.045	C4	C5	H9	179.277
H6	C1	H7	110.219	H6	C1	H8	110.219
H7	C1	H8	107.253

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

using model chemistry: wB97X-D/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	-0.348
2	C	0.161
3	O	-0.263
4	C	0.020
5	C	-0.152
6	H	0.152
7	H	0.149
8	H	0.149
9	H	0.132

	x	y	z	Total
	2.012	-2.209	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	5.743	0.904	0.000
y	0.904	9.055	0.000
z	0.000	0.000	3.842

<r²>	116.705
(<r²>)^1/2	10.803

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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