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	hartrees
Energy at 0K	-228.404615
Energy at 298.15K	-228.407569
HF Energy	-228.233414
Nuclear repulsion energy	141.470208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3333	42.97
2	A'	3183	3031	7.15
3	A'	3080	2932	0.66
4	A'	2178	2074	52.43
5	A'	1669	1589	68.24
6	A'	1535	1461	24.45
7	A'	1456	1386	30.54
8	A'	1204	1146	131.74
9	A'	999	951	53.66
10	A'	750	714	40.10
11	A'	723	689	13.73
12	A'	623	593	19.56
13	A'	435	414	1.86
14	A'	187	178	3.85
15	A"	3142	2991	4.27
16	A"	1557	1483	12.22
17	A"	1100	1047	7.09
18	A"	791	753	29.90
19	A"	655	623	8.98
20	A"	273	260	3.92
21	A"	128	122	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.739	0.000
C2	0.000	0.494	0.000
O3	-0.847	1.404	0.000
C4	-0.370	-0.917	0.000
C5	-0.753	-2.069	0.000
H6	1.692	1.813	0.000
H7	1.948	0.278	0.885
H8	1.948	0.278	-0.885
H9	-1.065	-3.083	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5183	2.4373	2.4975	3.5992	1.0905	1.0945	1.0945	4.6028
C2	1.5183		1.2425	1.4595	2.6714	2.1449	2.1506	2.1506	3.7328
O3	2.4373	1.2425		2.3696	3.4738	2.5712	3.1401	3.1401	4.4924
C4	2.4975	1.4595	2.3696		1.2132	3.4215	2.7548	2.7548	2.2746
C5	3.5992	2.6714	3.4738	1.2132		4.5873	3.6863	3.6863	1.0615
H6	1.0905	2.1449	2.5712	3.4215	4.5873		1.7896	1.7896	5.6189
H7	1.0945	2.1506	3.1401	2.7548	3.6863	1.7896		1.7700	4.6006
H8	1.0945	2.1506	3.1401	2.7548	3.6863	1.7896	1.7700		4.6006
H9	4.6028	3.7328	4.4924	2.2746	1.0615	5.6189	4.6006	4.6006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.659	C1	C2	C4	113.992
C2	C1	H6	109.512	C2	C1	H7	109.728
C2	C1	H8	109.728	C2	C4	C5	176.320
O3	C2	C4	122.349	C4	C5	H9	178.731
H6	C1	H7	109.968	H6	C1	H8	109.968
H7	C1	H8	107.915

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

using model chemistry: B2PLYP=FULL/3-21G

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

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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