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	hartrees
Energy at 0K	-230.014636
Energy at 298.15K	-230.017250
HF Energy	-230.014636
Nuclear repulsion energy	141.945750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3356	46.45
2	A'	3155	3052	9.87
3	A'	3031	2932	1.70
4	A'	2178	2107	46.94
5	A'	1721	1665	197.85
6	A'	1449	1402	17.32
7	A'	1371	1326	31.82
8	A'	1207	1167	142.35
9	A'	973	941	30.12
10	A'	743	719	14.15
11	A'	628	607	50.47
12	A'	581	562	4.62
13	A'	423	409	3.07
14	A'	159	153	5.10
15	A"	3099	2998	6.61
16	A"	1458	1410	7.98
17	A"	1025	992	4.32
18	A"	676	654	36.46
19	A"	580	561	1.63
20	A"	205	198	1.51
21	A"	115	111	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.754	0.000
C2	0.000	0.496	0.000
O3	-0.836	1.389	0.000
C4	-0.406	-0.905	0.000
C5	-0.724	-2.080	0.000
H6	1.675	1.833	0.000
H7	1.946	0.286	0.885
H8	1.946	0.286	-0.885
H9	-1.030	-3.106	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5119	2.4112	2.5197	3.5962	1.0948	1.1001	1.1001	4.6094
C2	1.5119		1.2229	1.4595	2.6760	2.1428	2.1482	2.1482	3.7466
O3	2.4112	1.2229		2.3339	3.4701	2.5502	3.1210	3.1210	4.4987
C4	2.5197	1.4595	2.3339		1.2167	3.4395	2.7817	2.7817	2.2872
C5	3.5962	2.6760	3.4701	1.2167		4.5898	3.6761	3.6761	1.0707
H6	1.0948	2.1428	2.5502	3.4395	4.5898		1.8025	1.8025	5.6309
H7	1.1001	2.1482	3.1210	2.7817	3.6761	1.8025		1.7702	4.5986
H8	1.1001	2.1482	3.1210	2.7817	3.6761	1.8025	1.7702		4.5986
H9	4.6094	3.7466	4.4987	2.2872	1.0707	5.6309	4.5986	4.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.343	C1	C2	C4	115.975
C2	C1	H6	109.536	C2	C1	H7	109.654
C2	C1	H8	109.654	C2	C4	C5	178.993
O3	C2	C4	120.682	C4	C5	H9	178.603
H6	C1	H7	110.413	H6	C1	H8	110.413
H7	C1	H8	107.136

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	0.321
2	C	0.204
3	O	-0.587
4	C	-0.185
5	C	0.951
6	H	-0.150
7	H	0.005
8	H	0.005
9	H	-0.565

	x	y	z	Total
	2.087	-2.272	0.000	3.085
CHELPG
AIM
ESP

	x	y	z
x	7.480	0.880	0.000
y	0.880	10.554	0.000
z	0.000	0.000	5.311

<r²>	118.144
(<r²>)^1/2	10.869

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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