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	hartrees
Energy at 0K	-229.006610
Energy at 298.15K	-229.009458
HF Energy	-228.485273
Nuclear repulsion energy	140.070086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3304	29.81
2	A'	3132	3018	9.73
3	A'	3019	2909	3.83
4	A'	2145	2067	52.87
5	A'	1642	1582	86.65
6	A'	1526	1470	25.86
7	A'	1457	1404	20.42
8	A'	1242	1197	130.38
9	A'	1028	990	24.44
10	A'	740	713	13.42
11	A'	697	671	36.78
12	A'	616	593	30.53
13	A'	446	430	2.06
14	A'	192	185	3.83
15	A"	3087	2975	10.67
16	A"	1525	1469	10.73
17	A"	1091	1051	4.08
18	A"	670	645	41.68
19	A"	625	602	5.78
20	A"	241	232	0.90
21	A"	134	129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.805	0.000
C2	0.000	0.486	0.000
O3	-0.874	1.392	0.000
C4	-0.381	-0.938	0.000
C5	-0.704	-2.123	0.000
H6	1.617	1.896	0.000
H7	1.973	0.372	0.891
H8	1.973	0.372	-0.891
H9	-0.996	-3.157	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5224	2.4341	2.5557	3.6585	1.0988	1.1031	1.1031	4.6767
C2	1.5224		1.2585	1.4738	2.7027	2.1455	2.1682	2.1682	3.7767
O3	2.4341	1.2585		2.3812	3.5193	2.5410	3.1528	3.1528	4.5505
C4	2.5557	1.4738	2.3812		1.2290	3.4673	2.8372	2.8372	2.3030
C5	3.6585	2.7027	3.5193	1.2290		4.6417	3.7667	3.7667	1.0740
H6	1.0988	2.1455	2.5410	3.4673	4.6417		1.8017	1.8017	5.6889
H7	1.1031	2.1682	3.1528	2.8372	3.7667	1.8017		1.7823	4.6971
H8	1.1031	2.1682	3.1528	2.8372	3.7667	1.8017	1.7823		4.6971
H9	4.6767	3.7767	4.5505	2.3030	1.0740	5.6889	4.6971	4.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	121.866	C1	C2	C4	117.067
C2	C1	H6	108.796	C2	C1	H7	110.320
C2	C1	H8	110.320	C2	C4	C5	179.705
O3	C2	C4	121.067	C4	C5	H9	179.499
H6	C1	H7	109.813	H6	C1	H8	109.813
H7	C1	H8	107.770

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

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

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