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	hartrees
Energy at 0K	-229.801454
Energy at 298.15K	-229.804237
HF Energy	-229.801454
Nuclear repulsion energy	143.249928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3468	52.76
2	A'	3168	3168	5.37
3	A'	3050	3050	0.44
4	A'	2210	2210	48.35
5	A'	1793	1793	216.45
6	A'	1454	1454	17.99
7	A'	1381	1381	48.20
8	A'	1219	1219	143.92
9	A'	981	981	23.65
10	A'	756	756	14.37
11	A'	687	687	41.95
12	A'	606	606	12.54
13	A'	439	439	2.70
14	A'	173	173	5.30
15	A"	3119	3119	2.24
16	A"	1460	1460	10.85
17	A"	1038	1038	6.24
18	A"	746	746	33.19
19	A"	596	596	4.76
20	A"	232	232	1.90
21	A"	116	116	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.726	0.000
C2	0.000	0.498	0.000
O3	-0.812	1.389	0.000
C4	-0.416	-0.895	0.000
C5	-0.737	-2.052	0.000
H6	1.692	1.793	0.000
H7	1.930	0.253	0.877
H8	1.930	0.253	-0.877
H9	-1.040	-3.073	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5004	2.3890	2.4966	3.5558	1.0875	1.0923	1.0923	4.5599
C2	1.5004		1.2057	1.4540	2.6544	2.1309	2.1341	2.1341	3.7189
O3	2.3890	1.2057		2.3187	3.4424	2.5366	3.0951	3.0951	4.4677
C4	2.4966	1.4540	2.3187		1.2006	3.4162	2.7550	2.7550	2.2650
C5	3.5558	2.6544	3.4424	1.2006		4.5481	3.6322	3.6322	1.0645
H6	1.0875	2.1309	2.5366	3.4162	4.5481		1.7884	1.7884	5.5802
H7	1.0923	2.1341	3.0951	2.7550	3.6322	1.7884		1.7545	4.5440
H8	1.0923	2.1341	3.0951	2.7550	3.6322	1.7884	1.7545		4.5440
H9	4.5599	3.7189	4.4677	2.2650	1.0645	5.5802	4.5440	4.5440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.602	C1	C2	C4	115.348
C2	C1	H6	109.824	C2	C1	H7	109.798
C2	C1	H8	109.798	C2	C4	C5	178.882
O3	C2	C4	121.050	C4	C5	H9	178.944
H6	C1	H7	110.257	H6	C1	H8	110.257
H7	C1	H8	106.861

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.366
2	C	0.068
3	O	-0.701
4	C	0.383
5	C	-0.049
6	H	0.137
7	H	0.159
8	H	0.159
9	H	0.210

	x	y	z	Total
	2.104	-2.286	0.000	3.107
CHELPG
AIM
ESP

	x	y	z
x	7.206	0.833	0.000
y	0.833	10.063	0.000
z	0.000	0.000	5.179

<r²>	116.331
(<r²>)^1/2	10.786

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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