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	hartrees
Energy at 0K	-229.318596
Energy at 298.15K	-229.321351
HF Energy	-228.601896
Nuclear repulsion energy	141.277046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3322	57.28
2	A'	3228	3068	4.71
3	A'	3094	2940	1.02
4	A'	2115	2010	49.86
5	A'	1753	1667	105.17
6	A'	1460	1388	14.14
7	A'	1387	1318	42.62
8	A'	1222	1162	137.36
9	A'	991	942	19.38
10	A'	754	716	17.75
11	A'	653	620	36.92
12	A'	581	553	7.21
13	A'	433	412	1.80
14	A'	164	156	3.24
15	A"	3191	3033	2.94
16	A"	1471	1398	9.59
17	A"	1040	988	4.61
18	A"	666	633	30.99
19	A"	593	563	1.45
20	A"	245	233	1.37
21	A"	142	135	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.740	0.000
C2	0.000	0.510	0.000
O3	-0.829	1.409	0.000
C4	-0.410	-0.905	0.000
C5	-0.737	-2.094	0.000
H6	1.705	1.818	0.000
H7	1.941	0.264	0.887
H8	1.941	0.264	-0.887
H9	-1.037	-3.127	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5115	2.4168	2.5160	3.6069	1.0983	1.1019	1.1019	4.6220
C2	1.5115		1.2230	1.4724	2.7057	2.1490	2.1484	2.1484	3.7816
O3	2.4168	1.2230		2.3514	3.5041	2.5661	3.1256	3.1256	4.5409
C4	2.5160	1.4724	2.3514		1.2334	3.4475	2.7714	2.7714	2.3092
C5	3.6069	2.7057	3.5041	1.2334		4.6116	3.6771	3.6771	1.0759
H6	1.0983	2.1490	2.5661	3.4475	4.6116		1.8051	1.8051	5.6545
H7	1.1019	2.1484	3.1256	2.7714	3.6771	1.8051		1.7748	4.5998
H8	1.1019	2.1484	3.1256	2.7714	3.6771	1.8051	1.7748		4.5998
H9	4.6220	3.7816	4.5409	2.3092	1.0759	5.6545	4.5998	4.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.868	C1	C2	C4	114.947
C2	C1	H6	109.851	C2	C1	H7	109.583
C2	C1	H8	109.583	C2	C4	C5	179.223
O3	C2	C4	121.185	C4	C5	H9	179.192
H6	C1	H7	110.251	H6	C1	H8	110.251
H7	C1	H8	107.280

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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

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