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	hartrees
Energy at 0K	-228.402100
Energy at 298.15K	-228.405041
HF Energy	-228.233406
Nuclear repulsion energy	141.464035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	42.96
2	A'	3183	3183	7.17
3	A'	3080	3080	0.66
4	A'	2178	2178	52.45
5	A'	1669	1669	68.26
6	A'	1535	1535	24.46
7	A'	1456	1456	30.50
8	A'	1204	1204	131.71
9	A'	999	999	53.75
10	A'	749	749	40.13
11	A'	723	723	13.75
12	A'	623	623	19.54
13	A'	435	435	1.86
14	A'	187	187	3.85
15	A"	3141	3141	4.29
16	A"	1558	1558	12.21
17	A"	1100	1100	7.09
18	A"	791	791	29.93
19	A"	655	655	8.95
20	A"	272	272	3.91
21	A"	128	128	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.739	0.000
C2	0.000	0.494	0.000
O3	-0.847	1.404	0.000
C4	-0.370	-0.918	0.000
C5	-0.753	-2.069	0.000
H6	1.692	1.813	0.000
H7	1.948	0.278	0.885
H8	1.948	0.278	-0.885
H9	-1.065	-3.083	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5184	2.4374	2.4976	3.5994	1.0906	1.0946	1.0946	4.6030
C2	1.5184		1.2426	1.4596	2.6715	2.1450	2.1507	2.1507	3.7330
O3	2.4374	1.2426		2.3697	3.4740	2.5714	3.1402	3.1402	4.4925
C4	2.4976	1.4596	2.3697		1.2133	3.4217	2.7549	2.7549	2.2747
C5	3.5994	2.6715	3.4740	1.2133		4.5875	3.6865	3.6865	1.0615
H6	1.0906	2.1450	2.5714	3.4217	4.5875		1.7896	1.7896	5.6192
H7	1.0946	2.1507	3.1402	2.7549	3.6865	1.7896		1.7701	4.6008
H8	1.0946	2.1507	3.1402	2.7549	3.6865	1.7896	1.7701		4.6008
H9	4.6030	3.7330	4.4925	2.2747	1.0615	5.6192	4.6008	4.6008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.662	C1	C2	C4	113.989
C2	C1	H6	109.513	C2	C1	H7	109.726
C2	C1	H8	109.726	C2	C4	C5	176.315
O3	C2	C4	122.349	C4	C5	H9	178.729
H6	C1	H7	109.970	H6	C1	H8	109.970
H7	C1	H8	107.916

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

using model chemistry: B2PLYP/3-21G*

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	-0.620
2	C	0.328
3	O	-0.388
4	C	0.058
5	C	-0.332
6	H	0.226
7	H	0.224
8	H	0.224
9	H	0.279

	x	y	z	Total
	1.767	-2.102	0.000	2.746
CHELPG
AIM
ESP

	x	y	z
x	4.694	0.906	0.000
y	0.906	8.055	0.000
z	0.000	0.000	2.830

<r²>	118.425
(<r²>)^1/2	10.882

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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