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	hartrees
Energy at 0K	-229.891528
Energy at 298.15K	-229.894356
HF Energy	-229.891528
Nuclear repulsion energy	142.995454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3331	54.36
2	A'	3188	3036	4.06
3	A'	3062	2916	0.24
4	A'	2254	2147	60.54
5	A'	1860	1771	186.00
6	A'	1461	1391	12.90
7	A'	1387	1321	41.94
8	A'	1221	1163	142.08
9	A'	990	943	20.05
10	A'	756	720	15.20
11	A'	714	680	38.39
12	A'	612	583	13.63
13	A'	441	420	2.60
14	A'	174	166	3.76
15	A"	3140	2991	1.60
16	A"	1470	1400	8.56
17	A"	1047	997	6.22
18	A"	767	731	32.00
19	A"	604	575	4.41
20	A"	247	236	1.11
21	A"	116	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.711	0.000
C2	0.000	0.504	0.000
O3	-0.798	1.403	0.000
C4	-0.428	-0.896	0.000
C5	-0.754	-2.051	0.000
H6	1.713	1.778	0.000
H7	1.930	0.231	0.880
H8	1.930	0.231	-0.880
H9	-1.056	-3.071	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5076	2.3936	2.5053	3.5604	1.0891	1.0934	1.0934	4.5608
C2	1.5076		1.2021	1.4643	2.6635	2.1351	2.1388	2.1388	3.7273
O3	2.3936	1.2021		2.3287	3.4538	2.5394	3.0970	3.0970	4.4809
C4	2.5053	1.4643	2.3287		1.1993	3.4260	2.7583	2.7583	2.2631
C5	3.5604	2.6635	3.4538	1.1993		4.5545	3.6310	3.6310	1.0638
H6	1.0891	2.1351	2.5394	3.4260	4.5545		1.7926	1.7926	5.5836
H7	1.0934	2.1388	3.0970	2.7583	3.6310	1.7926		1.7599	4.5381
H8	1.0934	2.1388	3.0970	2.7583	3.6310	1.7926	1.7599		4.5381
H9	4.5608	3.7273	4.4809	2.2631	1.0638	5.5836	4.5381	4.5381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.704	C1	C2	C4	114.908
C2	C1	H6	109.557	C2	C1	H7	109.601
C2	C1	H8	109.601	C2	C4	C5	178.725
O3	C2	C4	121.387	C4	C5	H9	179.212
H6	C1	H7	110.433	H6	C1	H8	110.433
H7	C1	H8	107.180

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.511
2	C	0.348
3	O	-0.299
4	C	0.129
5	C	-0.412
6	H	0.165
7	H	0.167
8	H	0.167
9	H	0.247

	x	y	z	Total
	1.895	-2.147	0.000	2.863
CHELPG
AIM
ESP

	x	y	z
x	5.636	0.915	0.000
y	0.915	8.766	0.000
z	0.000	0.000	3.890

<r²>	116.314
(<r²>)^1/2	10.785

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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