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	hartrees
Energy at 0K	-229.919734
Energy at 298.15K	-229.922464
HF Energy	-229.919734
Nuclear repulsion energy	142.381976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3334	48.49
2	A'	3189	3053	6.79
3	A'	3060	2929	0.77
4	A'	2231	2135	52.28
5	A'	1806	1729	226.28
6	A'	1445	1383	15.40
7	A'	1383	1324	47.21
8	A'	1221	1169	142.86
9	A'	989	947	24.19
10	A'	753	721	17.83
11	A'	650	622	44.95
12	A'	599	573	12.16
13	A'	442	424	2.45
14	A'	167	159	5.30
15	A"	3139	3005	3.69
16	A"	1448	1386	10.04
17	A"	1035	991	6.46
18	A"	688	658	37.18
19	A"	597	572	3.83
20	A"	208	199	1.90
21	A"	132	127	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.739	0.000
C2	0.000	0.503	0.000
O3	-0.822	1.393	0.000
C4	-0.417	-0.902	0.000
C5	-0.731	-2.071	0.000
H6	1.689	1.815	0.000
H7	1.936	0.265	0.885
H8	1.936	0.265	-0.885
H9	-1.028	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5069	2.4010	2.5149	3.5806	1.0943	1.0990	1.0990	4.5902
C2	1.5069		1.2113	1.4662	2.6760	2.1385	2.1418	2.1418	3.7470
O3	2.4010	1.2113		2.3309	3.4653	2.5460	3.1081	3.1081	4.4978
C4	2.5149	1.4662	2.3309		1.2100	3.4378	2.7717	2.7717	2.2809
C5	3.5806	2.6760	3.4653	1.2100		4.5777	3.6540	3.6540	1.0710
H6	1.0943	2.1385	2.5460	3.4378	4.5777		1.8015	1.8015	5.6158
H7	1.0990	2.1418	3.1081	2.7717	3.6540	1.8015		1.7696	4.5707
H8	1.0990	2.1418	3.1081	2.7717	3.6540	1.8015	1.7696		4.5707
H9	4.5902	3.7470	4.4978	2.2809	1.0710	5.6158	4.5707	4.5707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.721	C1	C2	C4	115.526
C2	C1	H6	109.570	C2	C1	H7	109.557
C2	C1	H8	109.557	C2	C4	C5	178.503
O3	C2	C4	120.752	C4	C5	H9	178.915
H6	C1	H7	110.440	H6	C1	H8	110.440
H7	C1	H8	107.242

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

using model chemistry: wB97X-D/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	0.382
2	C	0.194
3	O	-0.524
4	C	-0.232
5	C	0.900
6	H	-0.157
7	H	-0.013
8	H	-0.013
9	H	-0.537

	x	y	z	Total
	2.171	-2.275	0.000	3.145
CHELPG
AIM
ESP

	x	y	z
x	7.271	0.773	0.000
y	0.773	10.146	0.000
z	0.000	0.000	5.320

<r²>	117.591
(<r²>)^1/2	10.844

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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