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	hartrees
Energy at 0K	-229.825779
Energy at 298.15K	-229.828277
HF Energy	-229.825779
Nuclear repulsion energy	141.610970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3433	3366	33.93
2	A'	3116	3055	10.97
3	A'	2995	2936	2.24
4	A'	2148	2106	49.30
5	A'	1712	1678	154.55
6	A'	1461	1432	16.59
7	A'	1375	1348	28.87
8	A'	1188	1165	150.46
9	A'	962	944	35.96
10	A'	731	717	10.41
11	A'	592	581	32.59
12	A'	558	547	21.13
13	A'	426	418	3.04
14	A'	160	157	3.52
15	A"	3061	3001	8.35
16	A"	1466	1437	8.76
17	A"	1027	1007	6.00
18	A"	642	630	36.12
19	A"	574	563	0.02
20	A"	223	219	0.65
21	A"	94	92	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.739	0.000
C2	0.000	0.498	0.000
O3	-0.831	1.400	0.000
C4	-0.409	-0.904	0.000
C5	-0.742	-2.077	0.000
H6	1.698	1.817	0.000
H7	1.958	0.271	0.885
H8	1.958	0.271	-0.885
H9	-1.062	-3.099	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5193	2.4224	2.5191	3.5991	1.0958	1.1008	1.1008	4.6147
C2	1.5193		1.2264	1.4602	2.6790	2.1502	2.1606	2.1606	3.7502
O3	2.4224	1.2264		2.3421	3.4777	2.5626	3.1360	3.1360	4.5050
C4	2.5191	1.4602	2.3421		1.2189	3.4416	2.7869	2.7869	2.2901
C5	3.5991	2.6790	3.4777	1.2189		4.5948	3.6851	3.6851	1.0714
H6	1.0958	2.1502	2.5626	3.4416	4.5948		1.8005	1.8005	5.6378
H7	1.1008	2.1606	3.1360	2.7869	3.6851	1.8005		1.7690	4.6106
H8	1.1008	2.1606	3.1360	2.7869	3.6851	1.8005	1.7690		4.6106
H9	4.6147	3.7502	4.5050	2.2901	1.0714	5.6378	4.6106	4.6106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.483	C1	C2	C4	115.433
C2	C1	H6	109.551	C2	C1	H7	110.069
C2	C1	H8	110.069	C2	C4	C5	179.530
O3	C2	C4	121.084	C4	C5	H9	178.419
H6	C1	H7	110.096	H6	C1	H8	110.096
H7	C1	H8	106.928

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

using model chemistry: B97D3/6-31G*

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	-0.537
2	C	0.306
3	O	-0.392
4	C	0.314
5	C	-0.463
6	H	0.188
7	H	0.185
8	H	0.185
9	H	0.213

	x	y	z	Total
	1.873	-2.225	0.000	2.908
CHELPG
AIM
ESP

	x	y	z
x	5.542	1.065	0.000
y	1.065	9.289	0.000
z	0.000	0.000	3.452

<r²>	118.009
(<r²>)^1/2	10.863

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

using model chemistry: B97D3/6-31G*

States and conformations

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