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	hartrees
Energy at 0K	-229.860968
Energy at 298.15K
HF Energy	-229.587472
Nuclear repulsion energy	142.631006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3489	54.36
2	A'	3179	3179	6.86
3	A'	3065	3065	1.11
4	A'	2167	2167	52.27
5	A'	1732	1732	174.64
6	A'	1482	1482	17.81
7	A'	1409	1409	34.85
8	A'	1219	1219	146.18
9	A'	992	992	33.46
10	A'	747	747	15.73
11	A'	665	665	46.84
12	A'	601	601	10.39
13	A'	444	444	1.84
14	A'	172	172	4.32
15	A"	3133	3133	4.77
16	A"	1485	1485	11.24
17	A"	1053	1053	4.17
18	A"	689	689	40.43
19	A"	587	587	2.29
20	A"	210	210	1.36
21	A"	116	116	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.734	0.000
C2	0.000	0.497	0.000
O3	-0.820	1.394	0.000
C4	-0.412	-0.901	0.000
C5	-0.736	-2.064	0.000
H6	1.689	1.802	0.000
H7	1.937	0.267	0.878
H8	1.937	0.267	-0.878
H9	-1.041	-3.081	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5073	2.4015	2.5070	3.5745	1.0866	1.0909	1.0909	4.5775
C2	1.5073		1.2155	1.4572	2.6646	2.1341	2.1392	2.1392	3.7265
O3	2.4015	1.2155		2.3305	3.4588	2.5421	3.1054	3.1054	4.4805
C4	2.5070	1.4572	2.3305		1.2075	3.4232	2.7669	2.7669	2.2694
C5	3.5745	2.6646	3.4588	1.2075		4.5634	3.6541	3.6541	1.0620
H6	1.0866	2.1341	2.5421	3.4232	4.5634		1.7854	1.7854	5.5943
H7	1.0909	2.1392	3.1054	2.7669	3.6541	1.7854		1.7565	4.5665
H8	1.0909	2.1392	3.1054	2.7669	3.6541	1.7854	1.7565		4.5665
H9	4.5775	3.7265	4.4805	2.2694	1.0620	5.5943	4.5665	4.5665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.410	C1	C2	C4	115.481
C2	C1	H6	109.654	C2	C1	H7	109.805
C2	C1	H8	109.805	C2	C4	C5	179.111
O3	C2	C4	121.110	C4	C5	H9	178.872
H6	C1	H7	110.155	H6	C1	H8	110.155
H7	C1	H8	107.235

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

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