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	hartrees
Energy at 0K	-229.279337
Energy at 298.15K	-229.282121
HF Energy	-228.586756
Nuclear repulsion energy	142.321336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3311	42.49
2	A'	3228	3029	5.39
3	A'	3109	2918	0.97
4	A'	2275	2135	53.67
5	A'	1862	1748	136.77
6	A'	1529	1435	14.18
7	A'	1454	1365	38.86
8	A'	1267	1189	141.65
9	A'	1031	967	16.81
10	A'	771	723	15.38
11	A'	636	597	53.94
12	A'	610	572	6.94
13	A'	449	422	2.56
14	A'	179	168	3.35
15	A"	3183	2987	4.65
16	A"	1527	1433	10.36
17	A"	1084	1017	5.34
18	A"	653	612	44.68
19	A"	599	562	0.25
20	A"	244	229	0.35
21	A"	138	130	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.750	0.000
C2	0.000	0.499	0.000
O3	-0.827	1.389	0.000
C4	-0.413	-0.909	0.000
C5	-0.727	-2.075	0.000
H6	1.669	1.825	0.000
H7	1.943	0.290	0.883
H8	1.943	0.290	-0.883
H9	-1.021	-3.101	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5083	2.4006	2.5224	3.5894	1.0908	1.0949	1.0949	4.5957
C2	1.5083		1.2147	1.4670	2.6747	2.1317	2.1446	2.1446	3.7419
O3	2.4006	1.2147		2.3344	3.4652	2.5333	3.1081	3.1081	4.4940
C4	2.5224	1.4670	2.3344		1.2079	3.4365	2.7873	2.7873	2.2750
C5	3.5894	2.6747	3.4652	1.2079		4.5776	3.6748	3.6748	1.0672
H6	1.0908	2.1317	2.5333	3.4365	4.5776		1.7924	1.7924	5.6129
H7	1.0949	2.1446	3.1081	2.7873	3.6748	1.7924		1.7655	4.5896
H8	1.0949	2.1446	3.1081	2.7873	3.6748	1.7924	1.7655		4.5896
H9	4.5957	3.7419	4.4940	2.2750	1.0672	5.6129	4.5896	4.5896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.316	C1	C2	C4	115.942
C2	C1	H6	109.147	C2	C1	H7	109.927
C2	C1	H8	109.927	C2	C4	C5	178.703
O3	C2	C4	120.742	C4	C5	H9	179.096
H6	C1	H7	110.183	H6	C1	H8	110.183
H7	C1	H8	107.459

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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