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	hartrees
Energy at 0K	-229.820567
Energy at 298.15K	-229.813974
HF Energy	-228.589107
Nuclear repulsion energy	143.597005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3449	41.11
2	A'	3328	3136	12.19
3	A'	3216	3030	3.36
4	A'	2402	2263	68.10
5	A'	2010	1894	262.79
6	A'	1608	1515	12.63
7	A'	1552	1462	27.11
8	A'	1320	1244	168.22
9	A'	1086	1023	29.26
10	A'	810	763	40.44
11	A'	792	747	27.49
12	A'	658	620	22.65
13	A'	474	447	3.51
14	A'	203	191	4.23
15	A"	3278	3088	11.51
16	A"	1614	1521	8.14
17	A"	1158	1091	6.82
18	A"	869	819	35.57
19	A"	659	621	13.27
20	A"	277	261	0.95
21	A"	133	126	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.764	0.000
C2	0.000	0.495	0.000
O3	-0.846	1.385	0.000
C4	-0.392	-0.910	0.000
C5	-0.716	-2.088	0.000
H6	1.650	1.842	0.000
H7	1.943	0.310	0.882
H8	1.943	0.310	-0.882
H9	-1.011	-3.113	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5054	2.4085	2.5123	3.6000	1.0905	1.0942	1.0942	4.6093
C2	1.5054		1.2283	1.4588	2.6799	2.1300	2.1420	2.1420	3.7472
O3	2.4085	1.2283		2.3403	3.4755	2.5374	3.1166	3.1166	4.5019
C4	2.5123	1.4588	2.3403		1.2211	3.4268	2.7785	2.7785	2.2884
C5	3.6000	2.6799	3.4755	1.2211		4.5866	3.6878	3.6878	1.0673
H6	1.0905	2.1300	2.5374	3.4268	4.5866		1.7912	1.7912	5.6243
H7	1.0942	2.1420	3.1166	2.7785	3.6878	1.7912		1.7635	4.6072
H8	1.0942	2.1420	3.1166	2.7785	3.6878	1.7912	1.7635		4.6072
H9	4.6093	3.7472	4.5019	2.2884	1.0673	5.6243	4.6072	4.6072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.475	C1	C2	C4	115.511
C2	C1	H6	109.433	C2	C1	H7	109.957
C2	C1	H8	109.957	C2	C4	C5	178.627
O3	C2	C4	121.014	C4	C5	H9	179.299
H6	C1	H7	109.990	H6	C1	H8	109.990
H7	C1	H8	107.492

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

using model chemistry: G3

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: G3

States and conformations

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