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	hartrees
Energy at 0K	-229.842757
Energy at 298.15K	-229.845552
HF Energy	-229.566493
Nuclear repulsion energy	142.474848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	51.02
2	A'	3174	3174	7.85
3	A'	3061	3061	1.17
4	A'	2158	2158	55.20
5	A'	1751	1751	161.24
6	A'	1476	1476	17.23
7	A'	1400	1400	39.49
8	A'	1218	1218	146.42
9	A'	990	990	31.57
10	A'	747	747	15.98
11	A'	685	685	41.85
12	A'	600	600	11.13
13	A'	440	440	2.40
14	A'	175	175	3.95
15	A"	3130	3130	6.25
16	A"	1483	1483	10.54
17	A"	1052	1052	5.01
18	A"	729	729	31.52
19	A"	598	598	4.21
20	A"	238	238	1.81
21	A"	122	122	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.733	0.000
C2	0.000	0.500	0.000
O3	-0.820	1.395	0.000
C4	-0.413	-0.902	0.000
C5	-0.741	-2.066	0.000
H6	1.693	1.803	0.000
H7	1.940	0.265	0.880
H8	1.940	0.265	-0.880
H9	-1.046	-3.084	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5101	2.4042	2.5104	3.5807	1.0886	1.0928	1.0928	4.5841
C2	1.5101		1.2135	1.4610	2.6705	2.1369	2.1430	2.1430	3.7334
O3	2.4042	1.2135		2.3321	3.4615	2.5458	3.1089	3.1089	4.4845
C4	2.5104	1.4610	2.3321		1.2096	3.4283	2.7697	2.7697	2.2724
C5	3.5807	2.6705	3.4615	1.2096		4.5712	3.6597	3.6597	1.0629
H6	1.0886	2.1369	2.5458	3.4283	4.5712		1.7892	1.7892	5.6027
H7	1.0928	2.1430	3.1089	2.7697	3.6597	1.7892		1.7595	4.5722
H8	1.0928	2.1430	3.1089	2.7697	3.6597	1.7892	1.7595		4.5722
H9	4.5841	3.7334	4.4845	2.2724	1.0629	5.6027	4.5722	4.5722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.582	C1	C2	C4	115.320
C2	C1	H6	109.562	C2	C1	H7	109.798
C2	C1	H8	109.798	C2	C4	C5	179.306
O3	C2	C4	121.098	C4	C5	H9	179.044
H6	C1	H7	110.214	H6	C1	H8	110.214
H7	C1	H8	107.226

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G**

States and conformations

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