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	hartrees
Energy at 0K	-229.739639
Energy at 298.15K	-229.742345
HF Energy	-229.503782
Nuclear repulsion energy	142.143802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3328	45.02
2	A'	3204	3038	6.80
3	A'	3087	2927	1.22
4	A'	2180	2067	60.86
5	A'	1762	1671	141.80
6	A'	1512	1434	16.38
7	A'	1432	1358	31.15
8	A'	1237	1173	148.44
9	A'	1005	953	27.76
10	A'	754	715	14.06
11	A'	620	588	50.98
12	A'	595	564	4.85
13	A'	439	416	2.82
14	A'	173	165	3.42
15	A"	3156	2993	5.59
16	A"	1517	1439	9.31
17	A"	1068	1013	5.58
18	A"	663	629	38.62
19	A"	598	567	0.42
20	A"	241	229	0.52
21	A"	123	116	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.745	0.000
C2	0.000	0.496	0.000
O3	-0.829	1.393	0.000
C4	-0.408	-0.905	0.000
C5	-0.733	-2.075	0.000
H6	1.678	1.818	0.000
H7	1.947	0.284	0.881
H8	1.947	0.284	-0.881
H9	-1.037	-3.096	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5107	2.4080	2.5144	3.5902	1.0900	1.0943	1.0943	4.5976
C2	1.5107		1.2216	1.4589	2.6730	2.1362	2.1477	2.1477	3.7389
O3	2.4080	1.2216		2.3363	3.4691	2.5424	3.1167	3.1167	4.4943
C4	2.5144	1.4589	2.3363		1.2141	3.4299	2.7810	2.7810	2.2800
C5	3.5902	2.6730	3.4691	1.2141		4.5789	3.6771	3.6771	1.0660
H6	1.0900	2.1362	2.5424	3.4299	4.5789		1.7899	1.7899	5.6145
H7	1.0943	2.1477	3.1167	2.7810	3.6771	1.7899		1.7619	4.5941
H8	1.0943	2.1477	3.1167	2.7810	3.6771	1.7899	1.7619		4.5941
H9	4.5976	3.7389	4.4943	2.2800	1.0660	5.6145	4.5941	4.5941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.258	C1	C2	C4	115.703
C2	C1	H6	109.384	C2	C1	H7	110.042
C2	C1	H8	110.042	C2	C4	C5	179.314
O3	C2	C4	121.039	C4	C5	H9	178.979
H6	C1	H7	110.059	H6	C1	H8	110.059
H7	C1	H8	107.232

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G*

States and conformations

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