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	hartrees
Energy at 0K	-229.296311
Energy at 298.15K	-229.299024
HF Energy	-228.585100
Nuclear repulsion energy	141.808187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3320	36.79
2	A'	3190	3038	7.27
3	A'	3075	2928	1.76
4	A'	2204	2099	58.72
5	A'	1797	1712	141.19
6	A'	1518	1446	14.60
7	A'	1444	1375	33.95
8	A'	1252	1192	141.37
9	A'	1018	970	20.41
10	A'	757	721	17.32
11	A'	614	584	49.76
12	A'	591	563	7.77
13	A'	443	422	2.51
14	A'	176	167	3.26
15	A"	3147	2997	6.43
16	A"	1518	1445	9.44
17	A"	1075	1023	5.22
18	A"	643	613	41.42
19	A"	592	564	0.14
20	A"	236	225	0.43
21	A"	134	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.754	0.000
C2	0.000	0.500	0.000
O3	-0.834	1.393	0.000
C4	-0.407	-0.912	0.000
C5	-0.727	-2.084	0.000
H6	1.671	1.832	0.000
H7	1.947	0.294	0.885
H8	1.947	0.294	-0.885
H9	-1.024	-3.112	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5111	2.4103	2.5247	3.6009	1.0934	1.0973	1.0973	4.6111
C2	1.5111		1.2220	1.4699	2.6847	2.1370	2.1488	2.1488	3.7546
O3	2.4103	1.2220		2.3442	3.4789	2.5438	3.1191	3.1191	4.5089
C4	2.5247	1.4699	2.3442		1.2148	3.4425	2.7896	2.7896	2.2847
C5	3.6009	2.6847	3.4789	1.2148		4.5920	3.6861	3.6861	1.0699
H6	1.0934	2.1370	2.5438	3.4425	4.5920		1.7959	1.7959	5.6309
H7	1.0973	2.1488	3.1191	2.7896	3.6861	1.7959		1.7698	4.6055
H8	1.0973	2.1488	3.1191	2.7896	3.6861	1.7959	1.7698		4.6055
H9	4.6111	3.7546	4.5089	2.2847	1.0699	5.6309	4.6055	4.6055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.405	C1	C2	C4	115.754
C2	C1	H6	109.220	C2	C1	H7	109.924
C2	C1	H8	109.924	C2	C4	C5	179.136
O3	C2	C4	120.841	C4	C5	H9	179.093
H6	C1	H7	110.129	H6	C1	H8	110.129
H7	C1	H8	107.498

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)