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	hartrees
Energy at 0K	-229.601513
Energy at 298.15K	-229.604414
HF Energy	-229.428829
Nuclear repulsion energy	141.137608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3506	43.36
2	A'	3191	3191	7.65
3	A'	3069	3069	2.03
4	A'	2166	2166	62.66
5	A'	1642	1642	91.21
6	A'	1524	1524	30.98
7	A'	1457	1457	27.51
8	A'	1248	1248	144.71
9	A'	1028	1028	27.48
10	A'	755	755	11.13
11	A'	710	710	47.10
12	A'	623	623	24.65
13	A'	447	447	2.55
14	A'	190	190	4.11
15	A"	3140	3140	7.69
16	A"	1533	1533	12.69
17	A"	1093	1093	5.46
18	A"	726	726	42.20
19	A"	635	635	6.67
20	A"	259	259	1.28
21	A"	122	122	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	0.782	0.000
C2	0.000	0.481	0.000
O3	-0.862	1.391	0.000
C4	-0.382	-0.922	0.000
C5	-0.707	-2.100	0.000
H6	1.627	1.863	0.000
H7	1.960	0.344	0.883
H8	1.960	0.344	-0.883
H9	-1.004	-3.123	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5117	2.4214	2.5251	3.6191	1.0911	1.0959	1.0959	4.6292
C2	1.5117		1.2531	1.4548	2.6768	2.1347	2.1541	2.1541	3.7421
O3	2.4214	1.2531		2.3626	3.4945	2.5337	3.1370	3.1370	4.5166
C4	2.5251	1.4548	2.3626		1.2220	3.4344	2.8046	2.8046	2.2874
C5	3.6191	2.6768	3.4945	1.2220		4.5998	3.7238	3.7238	1.0654
H6	1.0911	2.1347	2.5337	3.4344	4.5998		1.7889	1.7889	5.6383
H7	1.0959	2.1541	3.1370	2.8046	3.7238	1.7889		1.7665	4.6460
H8	1.0959	2.1541	3.1370	2.8046	3.7238	1.7889	1.7665		4.6460
H9	4.6292	3.7421	4.5166	2.2874	1.0654	5.6383	4.6460	4.6460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.006	C1	C2	C4	116.676
C2	C1	H6	109.135	C2	C1	H7	110.385
C2	C1	H8	110.385	C2	C4	C5	179.757
O3	C2	C4	121.318	C4	C5	H9	179.289
H6	C1	H7	109.759	H6	C1	H8	109.759
H7	C1	H8	107.400

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G

States and conformations

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