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	hartrees
Energy at 0K	-229.319317
Energy at 298.15K	-229.322068
HF Energy	-228.590994
Nuclear repulsion energy	142.016159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3306	52.16
2	A'	3267	3052	5.23
3	A'	3134	2929	1.03
4	A'	2152	2011	54.40
5	A'	1750	1636	92.04
6	A'	1525	1425	14.08
7	A'	1440	1346	32.90
8	A'	1252	1170	139.54
9	A'	1017	951	22.06
10	A'	763	713	15.03
11	A'	637	595	45.78
12	A'	592	553	5.92
13	A'	440	411	2.26
14	A'	171	160	3.16
15	A"	3227	3015	4.29
16	A"	1530	1430	8.48
17	A"	1071	1001	3.96
18	A"	640	598	40.55
19	A"	596	557	0.37
20	A"	246	230	0.33
21	A"	136	127	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.763	0.000
C2	0.000	0.495	0.000
O3	-0.844	1.387	0.000
C4	-0.392	-0.910	0.000
C5	-0.717	-2.087	0.000
H6	1.654	1.834	0.000
H7	1.938	0.308	0.878
H8	1.938	0.308	-0.878
H9	-1.011	-3.109	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5050	2.4077	2.5112	3.5992	1.0852	1.0889	1.0889	4.6039
C2	1.5050		1.2278	1.4590	2.6805	2.1276	2.1358	2.1358	3.7431
O3	2.4077	1.2278		2.3411	3.4767	2.5376	3.1105	3.1105	4.4986
C4	2.5112	1.4590	2.3411		1.2214	3.4226	2.7720	2.7720	2.2841
C5	3.5992	2.6805	3.4767	1.2214		4.5823	3.6823	3.6823	1.0627
H6	1.0852	2.1276	2.5376	3.4226	4.5823		1.7830	1.7830	5.6151
H7	1.0889	2.1358	3.1105	2.7720	3.6823	1.7830		1.7555	4.5980
H8	1.0889	2.1358	3.1105	2.7720	3.6823	1.7830	1.7555		4.5980
H9	4.6039	3.7431	4.4986	2.2841	1.0627	5.6151	4.5980	4.5980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.213	C1	C2	C4	115.808
C2	C1	H6	109.375	C2	C1	H7	109.814
C2	C1	H8	109.814	C2	C4	C5	179.853
O3	C2	C4	120.980	C4	C5	H9	179.384
H6	C1	H7	110.192	H6	C1	H8	110.192
H7	C1	H8	107.433

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

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

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