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	hartrees
Energy at 0K	-229.374955
Energy at 298.15K	-229.377571
HF Energy	-228.614845
Nuclear repulsion energy	141.218339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3333	43.75
2	A'	3171	3055	8.11
3	A'	3050	2938	1.74
4	A'	2174	2094	48.81
5	A'	1770	1705	174.99
6	A'	1459	1405	13.42
7	A'	1392	1341	31.63
8	A'	1226	1182	128.50
9	A'	993	956	18.61
10	A'	749	722	18.64
11	A'	622	599	47.16
12	A'	577	556	4.51
13	A'	431	415	2.34
14	A'	156	150	4.05
15	A"	3125	3011	5.92
16	A"	1467	1413	7.65
17	A"	1038	1000	3.88
18	A"	648	624	38.79
19	A"	566	545	0.40
20	A"	191	184	0.76
21	A"	136	131	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.735	0.000
C2	0.000	0.509	0.000
O3	-0.818	1.416	0.000
C4	-0.434	-0.905	0.000
C5	-0.736	-2.093	0.000
H6	1.708	1.814	0.000
H7	1.944	0.256	0.890
H8	1.944	0.256	-0.890
H9	-1.041	-3.125	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5170	2.4159	2.5355	3.6046	1.0993	1.1037	1.1037	4.6210
C2	1.5170		1.2206	1.4797	2.7042	2.1494	2.1532	2.1532	3.7805
O3	2.4159	1.2206		2.3525	3.5094	2.5572	3.1248	3.1248	4.5461
C4	2.5355	1.4797	2.3525		1.2253	3.4615	2.7920	2.7920	2.3013
C5	3.6046	2.7042	3.5094	1.2253		4.6082	3.6732	3.6732	1.0764
H6	1.0993	2.1494	2.5572	3.4615	4.6082		1.8095	1.8095	5.6525
H7	1.1037	2.1532	3.1248	2.7920	3.6732	1.8095		1.7802	4.5974
H8	1.1037	2.1532	3.1248	2.7920	3.6732	1.8095	1.7802		4.5974
H9	4.6210	3.7805	4.5461	2.3013	1.0764	5.6525	4.5974	4.5974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.526	C1	C2	C4	115.574
C2	C1	H6	109.448	C2	C1	H7	109.484
C2	C1	H8	109.484	C2	C4	C5	177.236
O3	C2	C4	120.900	C4	C5	H9	177.805
H6	C1	H7	110.446	H6	C1	H8	110.446
H7	C1	H8	107.501

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

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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