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	hartrees
Energy at 0K	-229.537272
Energy at 298.15K	-229.540122
HF Energy	-228.669942
Nuclear repulsion energy	143.022726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3502	50.25
2	A'	3204	3204	5.59
3	A'	3085	3085	0.65
4	A'	2243	2243	45.42
5	A'	1854	1854	184.25
6	A'	1492	1492	14.39
7	A'	1421	1421	35.76
8	A'	1240	1240	135.98
9	A'	1007	1007	19.94
10	A'	760	760	16.39
11	A'	702	702	39.43
12	A'	609	609	13.40
13	A'	444	444	2.29
14	A'	173	173	4.59
15	A"	3158	3158	3.37
16	A"	1497	1497	9.28
17	A"	1062	1062	4.88
18	A"	738	738	34.83
19	A"	598	598	5.14
20	A"	234	234	1.38
21	A"	138	138	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.721	0.000
C2	0.000	0.504	0.000
O3	-0.802	1.398	0.000
C4	-0.432	-0.898	0.000
C5	-0.743	-2.058	0.000
H6	1.703	1.785	0.000
H7	1.929	0.247	0.878
H8	1.929	0.247	-0.878
H9	-1.041	-3.077	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5060	2.3900	2.5128	3.5647	1.0853	1.0898	1.0898	4.5645
C2	1.5060		1.2010	1.4663	2.6667	2.1317	2.1349	2.1349	3.7291
O3	2.3900	1.2010		2.3250	3.4557	2.5351	3.0909	3.0909	4.4812
C4	2.5128	1.4663	2.3250		1.2008	3.4288	2.7666	2.7666	2.2631
C5	3.5647	2.6667	3.4557	1.2008		4.5553	3.6359	3.6359	1.0624
H6	1.0853	2.1317	2.5351	3.4288	4.5553		1.7855	1.7855	5.5835
H7	1.0898	2.1349	3.0909	2.7666	3.6359	1.7855		1.7553	4.5434
H8	1.0898	2.1349	3.0909	2.7666	3.6359	1.7855	1.7553		4.5434
H9	4.5645	3.7291	4.4812	2.2631	1.0624	5.5835	4.5434	4.5434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.588	C1	C2	C4	115.426
C2	C1	H6	109.629	C2	C1	H7	109.614
C2	C1	H8	109.614	C2	C4	C5	177.891
O3	C2	C4	120.986	C4	C5	H9	178.707
H6	C1	H7	110.337	H6	C1	H8	110.337
H7	C1	H8	107.276

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

using model chemistry: MP3/6-311+G(3df,2p)

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: MP3/6-311+G(3df,2p)

States and conformations

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