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	hartrees
Energy at 0K	-229.347691
Energy at 298.15K	-229.350317
HF Energy	-228.582738
Nuclear repulsion energy	141.440736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3474	3341
2	A'	3181	3059
3	A'	3064	2946
4	A'	2126	2045
5	A'	1718	1652
6	A'	1511	1453
7	A'	1431	1376
8	A'	1238	1190
9	A'	1005	967
10	A'	747	718
11	A'	598	575
12	A'	561	539
13	A'	435	418
14	A'	170	163
15	A"	3140	3020
16	A"	1513	1455
17	A"	1065	1024
18	A"	615	591
19	A"	568	546
20	A"	233	224
21	A"	136	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.771	0.000
C2	0.000	0.498	0.000
O3	-0.853	1.386	0.000
C4	-0.387	-0.917	0.000
C5	-0.720	-2.093	0.000
H6	1.656	1.852	0.000
H7	1.951	0.316	0.885
H8	1.951	0.316	-0.885
H9	-1.016	-3.122	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5114	2.4189	2.5210	3.6156	1.0944	1.0981	1.0981	4.6278
C2	1.5114		1.2312	1.4663	2.6895	2.1392	2.1500	2.1500	3.7600
O3	2.4189	1.2312		2.3492	3.4818	2.5518	3.1288	3.1288	4.5113
C4	2.5210	1.4663	2.3492		1.2232	3.4404	2.7866	2.7866	2.2938
C5	3.6156	2.6895	3.4818	1.2232		4.6057	3.7042	3.7042	1.0706
H6	1.0944	2.1392	2.5518	3.4404	4.6057		1.7973	1.7973	5.6464
H7	1.0981	2.1500	3.1288	2.7866	3.7042	1.7973		1.7701	4.6263
H8	1.0981	2.1500	3.1288	2.7866	3.7042	1.7973	1.7701		4.6263
H9	4.6278	3.7600	4.5113	2.2938	1.0706	5.6464	4.6263	4.6263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.440	C1	C2	C4	115.682
C2	C1	H6	109.308	C2	C1	H7	109.941
C2	C1	H8	109.941	C2	C4	C5	179.455
O3	C2	C4	120.878	C4	C5	H9	179.818
H6	C1	H7	110.113	H6	C1	H8	110.113
H7	C1	H8	107.405

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

using model chemistry: MP4=FULL/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: MP4=FULL/6-31G*

States and conformations

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