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	hartrees
Energy at 0K	-227.796515
Energy at 298.15K	-227.799448
HF Energy	-227.304757
Nuclear repulsion energy	140.471541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3314	39.89
2	A'	3190	3035	7.49
3	A'	3089	2938	0.83
4	A'	2118	2015	40.54
5	A'	1622	1543	20.61
6	A'	1551	1476	29.40
7	A'	1470	1398	25.95
8	A'	1205	1146	120.35
9	A'	1005	956	52.38
10	A'	732	696	31.61
11	A'	709	674	16.96
12	A'	623	592	21.42
13	A'	433	412	1.16
14	A'	190	180	3.33
15	A"	3159	3005	4.66
16	A"	1574	1498	10.97
17	A"	1111	1057	5.19
18	A"	711	677	30.49
19	A"	655	623	12.17
20	A"	263	250	3.05
21	A"	154	146	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.771	0.000
C2	0.000	0.495	0.000
O3	-0.867	1.401	0.000
C4	-0.356	-0.934	0.000
C5	-0.742	-2.096	0.000
H6	1.664	1.851	0.000
H7	1.957	0.321	0.888
H8	1.957	0.321	-0.888
H9	-1.044	-3.117	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5235	2.4484	2.5186	3.6382	1.0929	1.0959	1.0959	4.6451
C2	1.5235		1.2544	1.4729	2.6952	2.1465	2.1563	2.1563	3.7600
O3	2.4484	1.2544		2.3908	3.4993	2.5713	3.1518	3.1518	4.5216
C4	2.5186	1.4729	2.3908		1.2243	3.4403	2.7773	2.7773	2.2888
C5	3.6382	2.6952	3.4993	1.2243		4.6225	3.7306	3.7306	1.0648
H6	1.0929	2.1465	2.5713	3.4403	4.6225		1.7928	1.7928	5.6581
H7	1.0959	2.1563	3.1518	2.7773	3.7306	1.7928		1.7758	4.6494
H8	1.0959	2.1563	3.1518	2.7773	3.7306	1.7928	1.7758		4.6494
H9	4.6451	3.7600	4.5216	2.2888	1.0648	5.6581	4.6494	4.6494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.337	C1	C2	C4	114.384
C2	C1	H6	109.145	C2	C1	H7	109.738
C2	C1	H8	109.738	C2	C4	C5	175.564
O3	C2	C4	122.278	C4	C5	H9	178.070
H6	C1	H7	109.985	H6	C1	H8	109.985
H7	C1	H8	108.236

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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