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	hartrees
Energy at 0K	-229.658980
Energy at 298.15K	-229.661823
HF Energy	-228.669536
Nuclear repulsion energy	143.032728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3488	47.14
2	A'	3192	3192	6.18
3	A'	3075	3075	0.93
4	A'	2206	2206	49.36
5	A'	1820	1820	181.72
6	A'	1492	1492	15.01
7	A'	1423	1423	34.66
8	A'	1242	1242	131.71
9	A'	1007	1007	19.81
10	A'	760	760	16.72
11	A'	691	691	38.70
12	A'	606	606	13.07
13	A'	444	444	2.26
14	A'	174	174	4.55
15	A"	3146	3146	3.98
16	A"	1499	1499	9.12
17	A"	1063	1063	4.75
18	A"	738	738	32.69
19	A"	598	598	5.54
20	A"	232	232	1.41
21	A"	138	138	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.726	0.000
C2	0.000	0.502	0.000
O3	-0.809	1.394	0.000
C4	-0.422	-0.898	0.000
C5	-0.738	-2.059	0.000
H6	1.697	1.791	0.000
H7	1.927	0.255	0.878
H8	1.927	0.255	-0.878
H9	-1.035	-3.079	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5030	2.3903	2.5062	3.5644	1.0853	1.0898	1.0898	4.5648
C2	1.5030		1.2043	1.4627	2.6653	2.1308	2.1321	2.1321	3.7277
O3	2.3903	1.2043		2.3250	3.4539	2.5369	3.0912	3.0912	4.4790
C4	2.5062	1.4627	2.3250		1.2028	3.4238	2.7603	2.7603	2.2652
C5	3.5644	2.6653	3.4539	1.2028		4.5553	3.6369	3.6369	1.0624
H6	1.0853	2.1308	2.5369	3.4238	4.5553		1.7844	1.7844	5.5839
H7	1.0898	2.1321	3.0912	2.7603	3.6369	1.7844		1.7556	4.5451
H8	1.0898	2.1321	3.0912	2.7603	3.6369	1.7844	1.7556		4.5451
H9	4.5648	3.7277	4.4790	2.2652	1.0624	5.5839	4.5451	4.5451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.620	C1	C2	C4	115.355
C2	C1	H6	109.769	C2	C1	H7	109.607
C2	C1	H8	109.607	C2	C4	C5	178.455
O3	C2	C4	121.025	C4	C5	H9	179.001
H6	C1	H7	110.250	H6	C1	H8	110.250
H7	C1	H8	107.321

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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