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	hartrees
Energy at 0K	-229.490639
Energy at 298.15K	-229.493484
HF Energy	-228.613064
Nuclear repulsion energy	143.019521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3321	49.37
2	A'	3218	3030	4.99
3	A'	3104	2922	0.67
4	A'	2233	2102	57.46
5	A'	1838	1731	145.76
6	A'	1503	1415	12.74
7	A'	1430	1346	32.67
8	A'	1247	1174	129.70
9	A'	1013	954	20.60
10	A'	763	718	15.17
11	A'	654	616	41.50
12	A'	606	571	9.25
13	A'	442	416	2.80
14	A'	176	166	3.28
15	A"	3181	2996	3.04
16	A"	1515	1427	7.76
17	A"	1073	1010	5.75
18	A"	708	667	32.04
19	A"	622	585	3.63
20	A"	249	234	0.82
21	A"	139	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.707	0.000
C2	0.000	0.503	0.000
O3	-0.799	1.405	0.000
C4	-0.426	-0.893	0.000
C5	-0.753	-2.051	0.000
H6	1.717	1.771	0.000
H7	1.927	0.231	0.879
H8	1.927	0.231	-0.879
H9	-1.057	-3.069	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5055	2.3941	2.4979	3.5566	1.0872	1.0909	1.0909	4.5557
C2	1.5055		1.2047	1.4601	2.6631	2.1344	2.1353	2.1353	3.7249
O3	2.3941	1.2047		2.3285	3.4566	2.5421	3.0950	3.0950	4.4812
C4	2.4979	1.4601	2.3285		1.2032	3.4193	2.7517	2.7517	2.2650
C5	3.5566	2.6631	3.4566	1.2032		4.5510	3.6280	3.6280	1.0619
H6	1.0872	2.1344	2.5421	3.4193	4.5510		1.7860	1.7860	5.5784
H7	1.0909	2.1353	3.0950	2.7517	3.6280	1.7860		1.7590	4.5346
H8	1.0909	2.1353	3.0950	2.7517	3.6280	1.7860	1.7590		4.5346
H9	4.5557	3.7249	4.4812	2.2650	1.0619	5.5784	4.5346	4.5346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.723	C1	C2	C4	114.760
C2	C1	H6	109.769	C2	C1	H7	109.623
C2	C1	H8	109.623	C2	C4	C5	178.824
O3	C2	C4	121.517	C4	C5	H9	179.151
H6	C1	H7	110.166	H6	C1	H8	110.166
H7	C1	H8	107.460

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

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