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	hartrees
Energy at 0K	-229.306576
Energy at 298.15K	-229.309318
HF Energy	-228.601582
Nuclear repulsion energy	141.161064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3324	57.02
2	A'	3221	3068	4.86
3	A'	3088	2941	1.08
4	A'	2112	2011	49.95
5	A'	1751	1668	105.28
6	A'	1458	1389	14.01
7	A'	1385	1319	41.75
8	A'	1220	1162	137.99
9	A'	990	943	19.75
10	A'	752	716	18.01
11	A'	652	621	36.99
12	A'	580	552	7.06
13	A'	432	412	1.77
14	A'	163	155	3.23
15	A"	3185	3033	3.07
16	A"	1468	1399	9.47
17	A"	1038	989	4.55
18	A"	664	633	31.20
19	A"	590	562	1.32
20	A"	242	231	1.35
21	A"	142	135	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.740	0.000
C2	0.000	0.510	0.000
O3	-0.829	1.411	0.000
C4	-0.411	-0.905	0.000
C5	-0.738	-2.096	0.000
H6	1.707	1.819	0.000
H7	1.943	0.264	0.888
H8	1.943	0.264	-0.888
H9	-1.039	-3.129	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5130	2.4186	2.5186	3.6100	1.0993	1.1030	1.1030	4.6257
C2	1.5130		1.2236	1.4741	2.7084	2.1508	2.1503	2.1503	3.7850
O3	2.4186	1.2236		2.3533	3.5072	2.5679	3.1280	3.1280	4.5448
C4	2.5186	1.4741	2.3533		1.2343	3.4508	2.7741	2.7741	2.3109
C5	3.6100	2.7084	3.5072	1.2343		4.6156	3.6800	3.6800	1.0766
H6	1.0993	2.1508	2.5679	3.4508	4.6156		1.8069	1.8069	5.6592
H7	1.1030	2.1503	3.1280	2.7741	3.6800	1.8069		1.7766	4.6033
H8	1.1030	2.1503	3.1280	2.7741	3.6800	1.8069	1.7766		4.6033
H9	4.6257	3.7850	4.5448	2.3109	1.0766	5.6592	4.6033	4.6033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.872	C1	C2	C4	114.946
C2	C1	H6	109.828	C2	C1	H7	109.575
C2	C1	H8	109.575	C2	C4	C5	179.180
O3	C2	C4	121.182	C4	C5	H9	179.175
H6	C1	H7	110.264	H6	C1	H8	110.264
H7	C1	H8	107.295

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

using model chemistry: MP2/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/cc-pVDZ

States and conformations

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