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	hartrees
Energy at 0K	-229.528301
Energy at 298.15K	-229.531058
HF Energy	-228.669144
Nuclear repulsion energy	142.444971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3314	55.87
2	A'	3206	3044	4.31
3	A'	3081	2925	0.51
4	A'	2118	2011	48.35
5	A'	1734	1647	116.11
6	A'	1476	1401	16.05
7	A'	1392	1322	40.37
8	A'	1223	1161	133.25
9	A'	991	941	22.01
10	A'	751	714	16.12
11	A'	657	624	39.51
12	A'	589	560	8.44
13	A'	434	412	2.12
14	A'	168	159	3.91
15	A"	3165	3005	2.31
16	A"	1486	1411	9.53
17	A"	1045	992	4.00
18	A"	673	639	35.90
19	A"	590	560	2.03
20	A"	237	225	1.17
21	A"	135	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.731	0.000
C2	0.000	0.502	0.000
O3	-0.823	1.401	0.000
C4	-0.411	-0.898	0.000
C5	-0.731	-2.072	0.000
H6	1.695	1.796	0.000
H7	1.926	0.258	0.877
H8	1.926	0.258	-0.877
H9	-1.026	-3.092	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5029	2.4032	2.5000	3.5733	1.0855	1.0895	1.0895	4.5743
C2	1.5029		1.2180	1.4595	2.6762	2.1320	2.1303	2.1303	3.7382
O3	2.4032	1.2180		2.3353	3.4740	2.5482	3.1032	3.1032	4.4975
C4	2.5000	1.4595	2.3353		1.2168	3.4194	2.7507	2.7507	2.2788
C5	3.5733	2.6762	3.4740	1.2168		4.5657	3.6408	3.6408	1.0621
H6	1.0855	2.1320	2.5482	3.4194	4.5657		1.7857	1.7857	5.5945
H7	1.0895	2.1303	3.1032	2.7507	3.6408	1.7857		1.7541	4.5504
H8	1.0895	2.1303	3.1032	2.7507	3.6408	1.7857	1.7541		4.5504
H9	4.5743	3.7382	4.4975	2.2788	1.0621	5.5945	4.5504	4.5504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.737	C1	C2	C4	115.105
C2	C1	H6	109.862	C2	C1	H7	109.485
C2	C1	H8	109.485	C2	C4	C5	178.873
O3	C2	C4	121.158	C4	C5	H9	179.079
H6	C1	H7	110.376	H6	C1	H8	110.376
H7	C1	H8	107.213

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

using model chemistry: MP2/cc-pVTZ

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-pVTZ

States and conformations

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