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	hartrees
Energy at 0K	-229.426656
Energy at 298.15K	-229.429392
HF Energy	-228.610264
Nuclear repulsion energy	142.397741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3332	61.67
2	A'	3233	3054	3.03
3	A'	3106	2934	0.25
4	A'	2143	2024	55.07
5	A'	1755	1657	102.82
6	A'	1487	1405	14.37
7	A'	1402	1325	36.28
8	A'	1227	1159	132.08
9	A'	994	939	21.11
10	A'	754	712	14.23
11	A'	639	604	40.73
12	A'	591	558	6.15
13	A'	432	408	2.48
14	A'	168	159	3.29
15	A"	3196	3019	1.23
16	A"	1494	1411	8.45
17	A"	1050	991	5.43
18	A"	651	615	36.50
19	A"	596	563	0.15
20	A"	236	223	0.60
21	A"	141	133	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.721	0.000
C2	0.000	0.502	0.000
O3	-0.815	1.406	0.000
C4	-0.415	-0.895	0.000
C5	-0.744	-2.067	0.000
H6	1.706	1.788	0.000
H7	1.932	0.245	0.879
H8	1.932	0.245	-0.879
H9	-1.047	-3.085	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5073	2.4055	2.4989	3.5731	1.0884	1.0921	1.0921	4.5746
C2	1.5073		1.2169	1.4573	2.6741	2.1365	2.1378	2.1378	3.7366
O3	2.4055	1.2169		2.3356	3.4732	2.5496	3.1084	3.1084	4.4971
C4	2.4989	1.4573	2.3356		1.2168	3.4201	2.7532	2.7532	2.2793
C5	3.5731	2.6741	3.4732	1.2168		4.5674	3.6440	3.6440	1.0626
H6	1.0884	2.1365	2.5496	3.4201	4.5674		1.7895	1.7895	5.5968
H7	1.0921	2.1378	3.1084	2.7532	3.6440	1.7895		1.7581	4.5538
H8	1.0921	2.1378	3.1084	2.7532	3.6440	1.7895	1.7581		4.5538
H9	4.5746	3.7366	4.4971	2.2793	1.0626	5.5968	4.5538	4.5538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.671	C1	C2	C4	114.887
C2	C1	H6	109.739	C2	C1	H7	109.623
C2	C1	H8	109.623	C2	C4	C5	179.173
O3	C2	C4	121.442	C4	C5	H9	179.168
H6	C1	H7	110.306	H6	C1	H8	110.306
H7	C1	H8	107.206

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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