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	hartrees
Energy at 0K	-226.794539
Energy at 298.15K	-226.797091
HF Energy	-226.794539
Nuclear repulsion energy	139.855233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3276	127.24
2	A'	3546	3132	0.65
3	A'	3352	2960	3.26
4	A'	2375	2097	95.99
5	A'	1829	1615	26.22
6	A'	1660	1466	9.75
7	A'	1538	1358	7.00
8	A'	1255	1108	128.09
9	A'	1062	938	16.98
10	A'	771	681	10.52
11	A'	765	676	19.00
12	A'	618	546	7.46
13	A'	424	375	1.19
14	A'	172	152	1.70
15	A"	3520	3109	0.67
16	A"	1660	1466	6.45
17	A"	1112	982	6.44
18	A"	787	695	14.68
19	A"	603	532	0.92
20	A"	250	221	1.08
21	A"	125	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.539	0.701	0.000
C2	0.000	0.504	0.000
O3	-0.820	1.451	0.000
C4	-0.429	-0.921	0.000
C5	-0.786	-2.073	0.000
H6	1.777	1.773	0.000
H7	1.976	0.227	0.890
H8	1.976	0.227	-0.890
H9	-1.106	-3.105	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5515	2.4757	2.5508	3.6198	1.0973	1.0992	1.0992	4.6347
C2	1.5515		1.2531	1.4888	2.6943	2.1830	2.1850	2.1850	3.7744
O3	2.4757	1.2531		2.4047	3.5243	2.6170	3.1798	3.1798	4.5648
C4	2.5508	1.4888	2.4047		1.2056	3.4819	2.8103	2.8103	2.2857
C5	3.6198	2.6943	3.5243	1.2056		4.6213	3.7033	3.7033	1.0801
H6	1.0973	2.1830	2.6170	3.4819	4.6213		1.7943	1.7943	5.6654
H7	1.0992	2.1850	3.1798	2.8103	3.7033	1.7943		1.7806	4.6254
H8	1.0992	2.1850	3.1798	2.8103	3.7033	1.7943	1.7806		4.6254
H9	4.6347	3.7744	4.5648	2.2857	1.0801	5.6654	4.6254	4.6254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.603	C1	C2	C4	114.056
C2	C1	H6	109.817	C2	C1	H7	109.858
C2	C1	H8	109.858	C2	C4	C5	179.528
O3	C2	C4	122.341	C4	C5	H9	179.992
H6	C1	H7	109.551	H6	C1	H8	109.551
H7	C1	H8	108.180

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.250
2	C	0.157
3	O	-0.155
4	C	-0.059
5	C	-0.115
6	H	0.097
7	H	0.098
8	H	0.098
9	H	0.128

	x	y	z	Total
	1.264	-1.226	0.000	1.761
CHELPG
AIM
ESP

	x	y	z
x	2.860	0.711	0.000
y	0.711	5.747	0.000
z	0.000	0.000	1.427

<r²>	119.329
(<r²>)^1/2	10.924

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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