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	hartrees
Energy at 0K	-229.301099
Energy at 298.15K	-229.303914
HF Energy	-228.586970
Nuclear repulsion energy	142.451096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3312	42.37
2	A'	3228	3029	5.31
3	A'	3110	2918	0.94
4	A'	2279	2139	53.61
5	A'	1866	1751	136.81
6	A'	1529	1435	14.19
7	A'	1456	1366	39.70
8	A'	1269	1190	141.04
9	A'	1032	968	16.64
10	A'	772	724	15.14
11	A'	642	602	52.49
12	A'	613	575	8.39
13	A'	450	423	2.56
14	A'	180	169	3.37
15	A"	3184	2987	4.55
16	A"	1527	1433	10.46
17	A"	1085	1018	5.42
18	A"	661	620	44.77
19	A"	608	571	0.01
20	A"	252	236	0.42
21	A"	139	130	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.749	0.000
C2	0.000	0.498	0.000
O3	-0.826	1.387	0.000
C4	-0.412	-0.908	0.000
C5	-0.727	-2.073	0.000
H6	1.668	1.824	0.000
H7	1.942	0.289	0.882
H8	1.942	0.289	-0.882
H9	-1.021	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5067	2.3984	2.5191	3.5860	1.0905	1.0946	1.0946	4.5919
C2	1.5067		1.2138	1.4652	2.6717	2.1307	2.1432	2.1432	3.7386
O3	2.3984	1.2138		2.3323	3.4612	2.5320	3.1060	3.1060	4.4897
C4	2.5191	1.4652	2.3323		1.2066	3.4335	2.7842	2.7842	2.2735
C5	3.5860	2.6717	3.4612	1.2066		4.5740	3.6717	3.6717	1.0669
H6	1.0905	2.1307	2.5320	3.4335	4.5740		1.7917	1.7917	5.6090
H7	1.0946	2.1432	3.1060	2.7842	3.6717	1.7917		1.7647	4.5861
H8	1.0946	2.1432	3.1060	2.7842	3.6717	1.7917	1.7647		4.5861
H9	4.5919	3.7386	4.4897	2.2735	1.0669	5.6090	4.5861	4.5861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.318	C1	C2	C4	115.910
C2	C1	H6	109.193	C2	C1	H7	109.939
C2	C1	H8	109.939	C2	C4	C5	178.836
O3	C2	C4	120.772	C4	C5	H9	179.182
H6	C1	H7	110.161	H6	C1	H8	110.161
H7	C1	H8	107.431

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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