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	hartrees
Energy at 0K	-229.905346
Energy at 298.15K
HF Energy	-229.589007
Nuclear repulsion energy	142.853579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3474	53.04
2	A'	3172	3172	5.97
3	A'	3057	3057	0.74
4	A'	2156	2156	49.91
5	A'	1738	1738	185.43
6	A'	1478	1478	18.81
7	A'	1401	1401	34.41
8	A'	1219	1219	140.49
9	A'	989	989	30.09
10	A'	748	748	15.26
11	A'	673	673	41.00
12	A'	599	599	10.74
13	A'	440	440	2.42
14	A'	172	172	5.00
15	A"	3124	3124	3.24
16	A"	1485	1485	9.78
17	A"	1050	1050	4.90
18	A"	724	724	33.25
19	A"	595	595	4.71
20	A"	230	230	1.59
21	A"	127	127	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.734	0.000
C2	0.000	0.497	0.000
O3	-0.820	1.390	0.000
C4	-0.413	-0.899	0.000
C5	-0.734	-2.061	0.000
H6	1.688	1.801	0.000
H7	1.933	0.266	0.877
H8	1.933	0.266	-0.877
H9	-1.036	-3.079	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5050	2.3972	2.5045	3.5700	1.0852	1.0898	1.0898	4.5720
C2	1.5050		1.2124	1.4555	2.6615	2.1326	2.1354	2.1354	3.7231
O3	2.3972	1.2124		2.3251	3.4528	2.5407	3.1001	3.1001	4.4749
C4	2.5045	1.4555	2.3251		1.2061	3.4203	2.7622	2.7622	2.2677
C5	3.5700	2.6615	3.4528	1.2061		4.5585	3.6471	3.6471	1.0616
H6	1.0852	2.1326	2.5407	3.4203	4.5585		1.7841	1.7841	5.5884
H7	1.0898	2.1354	3.1001	2.7622	3.6471	1.7841		1.7532	4.5581
H8	1.0898	2.1354	3.1001	2.7622	3.6471	1.7841	1.7532		4.5581
H9	4.5720	3.7231	4.4749	2.2677	1.0616	5.5884	4.5581	4.5581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.454	C1	C2	C4	115.543
C2	C1	H6	109.786	C2	C1	H7	109.729
C2	C1	H8	109.729	C2	C4	C5	178.986
O3	C2	C4	121.003	C4	C5	H9	178.945
H6	C1	H7	110.228	H6	C1	H8	110.228
H7	C1	H8	107.101

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311+G(3df,2p)

States and conformations

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