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	hartrees
Energy at 0K	-229.909766
Energy at 298.15K	-229.912348
HF Energy	-229.909766
Nuclear repulsion energy	140.881750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3399	48.48
2	A'	3070	3075	8.12
3	A'	2954	2959	1.43
4	A'	2119	2123	45.25
5	A'	1673	1676	151.07
6	A'	1388	1391	15.12
7	A'	1320	1322	30.48
8	A'	1161	1163	147.60
9	A'	937	939	36.77
10	A'	718	719	11.81
11	A'	611	612	39.82
12	A'	570	571	4.10
13	A'	419	420	2.62
14	A'	163	163	3.76
15	A"	3016	3021	5.83
16	A"	1396	1398	7.68
17	A"	996	998	4.95
18	A"	679	680	24.97
19	A"	575	576	1.44
20	A"	229	229	1.50
21	A"	110	110	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.769	0.000
C2	0.000	0.499	0.000
O3	-0.850	1.389	0.000
C4	-0.391	-0.917	0.000
C5	-0.738	-2.093	0.000
H6	1.683	1.859	0.000
H7	1.972	0.303	0.891
H8	1.972	0.303	-0.891
H9	-1.056	-3.124	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5249	2.4311	2.5344	3.6333	1.1051	1.1104	1.1104	4.6576
C2	1.5249		1.2307	1.4689	2.6944	2.1641	2.1728	2.1728	3.7733
O3	2.4311	1.2307		2.3509	3.4831	2.5766	3.1523	3.1523	4.5169
C4	2.5344	1.4689	2.3509		1.2256	3.4657	2.8049	2.8049	2.3046
C5	3.6333	2.6944	3.4831	1.2256		4.6344	3.7250	3.7250	1.0791
H6	1.1051	2.1641	2.5766	3.4657	4.6344		1.8162	1.8162	5.6863
H7	1.1104	2.1728	3.1523	2.8049	3.7250	1.8162		1.7815	4.6591
H8	1.1104	2.1728	3.1523	2.8049	3.7250	1.8162	1.7815		4.6591
H9	4.6576	3.7733	4.5169	2.3046	1.0791	5.6863	4.6591	4.6591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.479	C1	C2	C4	115.667
C2	C1	H6	109.716	C2	C1	H7	110.078
C2	C1	H8	110.078	C2	C4	C5	179.033
O3	C2	C4	120.854	C4	C5	H9	179.235
H6	C1	H7	110.125	H6	C1	H8	110.125
H7	C1	H8	106.678

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

using model chemistry: BLYP/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	0.033
2	C	-0.104
3	O	-0.142
4	C	0.511
5	C	-0.371
6	H	0.024
7	H	0.041
8	H	0.041
9	H	-0.033

	x	y	z	Total
	1.775	-1.983	0.000	2.662
CHELPG
AIM
ESP

	x	y	z
x	6.007	1.240	0.000
y	1.240	9.655	0.000
z	0.000	0.000	3.737

<r²>	119.474
(<r²>)^1/2	10.930

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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