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	hartrees
Energy at 0K	-229.449650
Energy at 298.15K	-229.452414
HF Energy	-228.634706
Nuclear repulsion energy	142.136062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3300	48.12
2	A'	3208	3039	5.81
3	A'	3085	2922	0.87
4	A'	2120	2008	53.12
5	A'	1748	1656	107.65
6	A'	1502	1423	19.45
7	A'	1426	1351	49.54
8	A'	1235	1170	135.79
9	A'	1008	955	22.24
10	A'	755	715	17.41
11	A'	641	607	47.69
12	A'	594	563	5.73
13	A'	444	421	1.76
14	A'	174	164	3.57
15	A"	3171	3003	4.31
16	A"	1505	1426	12.86
17	A"	1063	1007	4.72
18	A"	641	607	40.62
19	A"	600	569	0.01
20	A"	249	236	1.38
21	A"	134	127	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.732	0.000
C2	0.000	0.503	0.000
O3	-0.822	1.402	0.000
C4	-0.414	-0.900	0.000
C5	-0.735	-2.077	0.000
H6	1.693	1.803	0.000
H7	1.938	0.265	0.880
H8	1.938	0.265	-0.880
H9	-1.036	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5070	2.4064	2.5077	3.5835	1.0897	1.0932	1.0932	4.5893
C2	1.5070		1.2178	1.4632	2.6830	2.1342	2.1423	2.1423	3.7490
O3	2.4064	1.2178		2.3378	3.4800	2.5465	3.1124	3.1124	4.5068
C4	2.5077	1.4632	2.3378		1.2200	3.4271	2.7689	2.7689	2.2859
C5	3.5835	2.6830	3.4800	1.2200		4.5770	3.6617	3.6617	1.0660
H6	1.0897	2.1342	2.5465	3.4271	4.5770		1.7890	1.7890	5.6108
H7	1.0932	2.1423	3.1124	2.7689	3.6617	1.7890		1.7606	4.5761
H8	1.0932	2.1423	3.1124	2.7689	3.6617	1.7890	1.7606		4.5761
H9	4.5893	3.7490	4.5068	2.2859	1.0660	5.6108	4.5761	4.5761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.703	C1	C2	C4	115.183
C2	C1	H6	109.496	C2	C1	H7	109.932
C2	C1	H8	109.932	C2	C4	C5	178.816
O3	C2	C4	121.114	C4	C5	H9	178.889
H6	C1	H7	110.088	H6	C1	H8	110.088
H7	C1	H8	107.279

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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