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	hartrees
Energy at 0K	-229.776835
Energy at 298.15K	-229.779424
HF Energy	-229.776835
Nuclear repulsion energy	142.086314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3367	49.14
2	A'	3086	3065	5.79
3	A'	2972	2951	0.57
4	A'	2126	2111	42.38
5	A'	1687	1675	163.46
6	A'	1405	1396	17.75
7	A'	1325	1316	45.37
8	A'	1174	1166	143.50
9	A'	941	935	29.95
10	A'	729	724	11.33
11	A'	625	620	45.03
12	A'	579	575	6.56
13	A'	422	419	2.66
14	A'	164	163	4.95
15	A"	3034	3013	2.95
16	A"	1410	1400	9.68
17	A"	999	992	5.23
18	A"	690	685	32.45
19	A"	573	569	2.25
20	A"	222	220	1.84
21	A"	98	97	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.755	0.000
C2	0.000	0.495	0.000
O3	-0.840	1.384	0.000
C4	-0.397	-0.907	0.000
C5	-0.727	-2.074	0.000
H6	1.674	1.834	0.000
H7	1.952	0.289	0.882
H8	1.952	0.289	-0.882
H9	-1.041	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5104	2.4118	2.5123	3.5926	1.0952	1.1002	1.1002	4.6085
C2	1.5104		1.2229	1.4569	2.6702	2.1431	2.1518	2.1518	3.7408
O3	2.4118	1.2229		2.3329	3.4598	2.5539	3.1260	3.1260	4.4860
C4	2.5123	1.4569	2.3329		1.2133	3.4346	2.7790	2.7790	2.2840
C5	3.5926	2.6702	3.4598	1.2133		4.5864	3.6792	3.6792	1.0708
H6	1.0952	2.1431	2.5539	3.4346	4.5864		1.8008	1.8008	5.6296
H7	1.1002	2.1518	3.1260	2.7790	3.6792	1.8008		1.7649	4.6051
H8	1.1002	2.1518	3.1260	2.7790	3.6792	1.8008	1.7649		4.6051
H9	4.6085	3.7408	4.4860	2.2840	1.0708	5.6296	4.6051	4.6051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.513	C1	C2	C4	115.693
C2	C1	H6	109.647	C2	C1	H7	110.027
C2	C1	H8	110.027	C2	C4	C5	179.973
O3	C2	C4	120.794	C4	C5	H9	178.685
H6	C1	H7	110.224	H6	C1	H8	110.224
H7	C1	H8	106.653

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.274
2	C	0.155
3	O	-0.213
4	C	0.040
5	C	-0.189
6	H	0.115
7	H	0.110
8	H	0.110
9	H	0.145

	x	y	z	Total
	1.950	-2.124	0.000	2.883
CHELPG
AIM
ESP

	x	y	z
x	6.839	1.096	0.000
y	1.096	10.158	0.000
z	0.000	0.000	4.575

<r²>	117.824
(<r²>)^1/2	10.855

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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