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	hartrees
Energy at 0K	-229.706067
Energy at 298.15K	-229.708665
HF Energy	-229.706067
Nuclear repulsion energy	141.310740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3387	52.51
2	A'	3102	3084	4.55
3	A'	2974	2957	0.47
4	A'	2133	2121	45.09
5	A'	1705	1696	155.13
6	A'	1377	1369	16.35
7	A'	1309	1301	51.70
8	A'	1173	1167	142.83
9	A'	937	932	24.62
10	A'	734	729	11.45
11	A'	617	614	41.57
12	A'	573	570	5.01
13	A'	419	416	2.67
14	A'	162	161	4.16
15	A"	3051	3034	2.20
16	A"	1384	1376	9.50
17	A"	988	982	6.25
18	A"	684	680	26.04
19	A"	574	570	1.19
20	A"	225	223	1.95
21	A"	118	118	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.772	0.000
C2	0.000	0.499	0.000
O3	-0.854	1.381	0.000
C4	-0.383	-0.913	0.000
C5	-0.725	-2.091	0.000
H6	1.668	1.862	0.000
H7	1.961	0.306	0.890
H8	1.961	0.306	-0.890
H9	-1.042	-3.124	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5138	2.4208	2.5192	3.6191	1.1050	1.1100	1.1100	4.6455
C2	1.5138		1.2278	1.4634	2.6894	2.1545	2.1623	2.1623	3.7695
O3	2.4208	1.2278		2.3423	3.4744	2.5676	3.1422	3.1422	4.5090
C4	2.5192	1.4634	2.3423		1.2261	3.4516	2.7884	2.7884	2.3064
C5	3.6191	2.6894	3.4744	1.2261		4.6212	3.7084	3.7084	1.0804
H6	1.1050	2.1545	2.5676	3.4516	4.6212		1.8167	1.8167	5.6749
H7	1.1100	2.1623	3.1422	2.7884	3.7084	1.8167		1.7795	4.6444
H8	1.1100	2.1623	3.1422	2.7884	3.7084	1.8167	1.7795		4.6444
H9	4.6455	3.7695	4.5090	2.3064	1.0804	5.6749	4.6444	4.6444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.672	C1	C2	C4	115.579
C2	C1	H6	109.727	C2	C1	H7	110.043
C2	C1	H8	110.043	C2	C4	C5	179.004
O3	C2	C4	120.748	C4	C5	H9	179.154
H6	C1	H7	110.208	H6	C1	H8	110.208
H7	C1	H8	106.567

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

using model chemistry: PBEPBEultrafine/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	-0.043
2	C	-0.095
3	O	-0.149
4	C	0.470
5	C	-0.365
6	H	0.051
7	H	0.068
8	H	0.068
9	H	-0.004

	x	y	z	Total
	1.827	-1.972	0.000	2.688
CHELPG
AIM
ESP

	x	y	z
x	5.997	1.214	0.000
y	1.214	9.635	0.000
z	0.000	0.000	3.737

<r²>	118.664
(<r²>)^1/2	10.893

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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