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	hartrees
Energy at 0K	-229.285253
Energy at 298.15K	-229.288020
HF Energy	-228.586104
Nuclear repulsion energy	142.074165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3310	39.52
2	A'	3202	3031	6.18
3	A'	3085	2920	1.38
4	A'	2240	2120	49.86
5	A'	1846	1747	124.87
6	A'	1522	1440	13.49
7	A'	1449	1371	36.67
8	A'	1260	1192	138.84
9	A'	1026	971	16.72
10	A'	764	723	16.15
11	A'	633	599	50.75
12	A'	605	573	6.98
13	A'	447	423	2.28
14	A'	177	168	3.25
15	A"	3160	2991	5.52
16	A"	1520	1439	9.91
17	A"	1080	1023	5.03
18	A"	645	610	43.76
19	A"	599	567	0.44
20	A"	244	231	0.33
21	A"	138	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.750	0.000
C2	0.000	0.500	0.000
O3	-0.828	1.392	0.000
C4	-0.412	-0.910	0.000
C5	-0.730	-2.079	0.000
H6	1.674	1.827	0.000
H7	1.945	0.289	0.884
H8	1.945	0.289	-0.884
H9	-1.024	-3.107	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5095	2.4039	2.5238	3.5948	1.0929	1.0968	1.0968	4.6032
C2	1.5095		1.2168	1.4696	2.6806	2.1354	2.1475	2.1475	3.7500
O3	2.4039	1.2168		2.3397	3.4728	2.5385	3.1128	3.1128	4.5037
C4	2.5238	1.4696	2.3397		1.2111	3.4412	2.7891	2.7891	2.2805
C5	3.5948	2.6806	3.4728	1.2111		4.5859	3.6803	3.6803	1.0694
H6	1.0929	2.1354	2.5385	3.4412	4.5859		1.7948	1.7948	5.6232
H7	1.0968	2.1475	3.1128	2.7891	3.6803	1.7948		1.7687	4.5971
H8	1.0968	2.1475	3.1128	2.7891	3.6803	1.7948	1.7687		4.5971
H9	4.6032	3.7500	4.5037	2.2805	1.0694	5.6232	4.5971	4.5971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.350	C1	C2	C4	115.800
C2	C1	H6	109.234	C2	C1	H7	109.954
C2	C1	H8	109.954	C2	C4	C5	178.890
O3	C2	C4	120.850	C4	C5	H9	179.199
H6	C1	H7	110.103	H6	C1	H8	110.103
H7	C1	H8	107.477

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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