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	hartrees
Energy at 0K	-228.924170
Energy at 298.15K	-228.927240
HF Energy	-228.490078
Nuclear repulsion energy	141.448366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3541	3320	39.13
2	A'	3227	3026	8.51
3	A'	3112	2918	2.52
4	A'	2268	2127	56.14
5	A'	1760	1651	123.10
6	A'	1567	1469	20.87
7	A'	1503	1410	24.65
8	A'	1287	1207	143.64
9	A'	1067	1001	21.82
10	A'	791	742	42.10
11	A'	771	723	17.24
12	A'	648	608	31.40
13	A'	464	435	2.62
14	A'	204	192	4.30
15	A"	3181	2983	9.06
16	A"	1565	1468	12.30
17	A"	1129	1059	5.27
18	A"	776	728	42.86
19	A"	656	616	11.12
20	A"	268	251	1.28
21	A"	136	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.782	0.000
C2	0.000	0.485	0.000
O3	-0.852	1.387	0.000
C4	-0.391	-0.926	0.000
C5	-0.713	-2.095	0.000
H6	1.628	1.863	0.000
H7	1.958	0.345	0.884
H8	1.958	0.345	-0.884
H9	-1.004	-3.120	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5122	2.4113	2.5355	3.6196	1.0905	1.0948	1.0948	4.6275
C2	1.5122		1.2405	1.4642	2.6771	2.1329	2.1528	2.1528	3.7425
O3	2.4113	1.2405		2.3585	3.4851	2.5249	3.1242	3.1242	4.5099
C4	2.5355	1.4642	2.3585		1.2128	3.4431	2.8131	2.8131	2.2783
C5	3.6196	2.6771	3.4851	1.2128		4.5988	3.7242	3.7242	1.0655
H6	1.0905	2.1329	2.5249	3.4431	4.5988		1.7875	1.7875	5.6357
H7	1.0948	2.1528	3.1242	2.8131	3.7242	1.7875		1.7679	4.6434
H8	1.0948	2.1528	3.1242	2.8131	3.7242	1.7875	1.7679		4.6434
H9	4.6275	3.7425	4.5099	2.2783	1.0655	5.6357	4.6434	4.6434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.016	C1	C2	C4	116.819
C2	C1	H6	108.994	C2	C1	H7	110.308
C2	C1	H8	110.308	C2	C4	C5	179.919
O3	C2	C4	121.165	C4	C5	H9	179.554
H6	C1	H7	109.766	H6	C1	H8	109.766
H7	C1	H8	107.686

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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