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	hartrees
Energy at 0K	-230.001777
Energy at 298.15K	-230.004475
HF Energy	-230.001777
Nuclear repulsion energy	142.437023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3367	45.89
2	A'	3155	3044	9.44
3	A'	3037	2931	1.66
4	A'	2189	2113	52.67
5	A'	1755	1693	161.58
6	A'	1471	1419	14.66
7	A'	1384	1335	24.62
8	A'	1202	1160	142.32
9	A'	974	940	33.75
10	A'	738	713	11.87
11	A'	648	625	45.56
12	A'	591	571	5.86
13	A'	422	407	3.22
14	A'	169	163	3.84
15	A"	3105	2996	6.08
16	A"	1479	1427	6.83
17	A"	1040	1004	5.32
18	A"	714	689	32.08
19	A"	589	568	2.28
20	A"	234	225	1.08
21	A"	117	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.726	0.000
C2	0.000	0.497	0.000
O3	-0.816	1.397	0.000
C4	-0.416	-0.899	0.000
C5	-0.749	-2.059	0.000
H6	1.703	1.798	0.000
H7	1.947	0.255	0.881
H8	1.947	0.255	-0.881
H9	-1.062	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5149	2.4089	2.5106	3.5784	1.0910	1.0956	1.0956	4.5837
C2	1.5149		1.2155	1.4562	2.6635	2.1431	2.1505	2.1505	3.7276
O3	2.4089	1.2155		2.3307	3.4574	2.5508	3.1171	3.1171	4.4805
C4	2.5106	1.4562	2.3307		1.2073	3.4297	2.7732	2.7732	2.2713
C5	3.5784	2.6635	3.4574	1.2073		4.5704	3.6601	3.6601	1.0642
H6	1.0910	2.1431	2.5508	3.4297	4.5704		1.7935	1.7935	5.6037
H7	1.0956	2.1505	3.1171	2.7732	3.6601	1.7935		1.7614	4.5742
H8	1.0956	2.1505	3.1171	2.7732	3.6601	1.7935	1.7614		4.5742
H9	4.5837	3.7276	4.4805	2.2713	1.0642	5.6037	4.5742	4.5742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.463	C1	C2	C4	115.328
C2	C1	H6	109.582	C2	C1	H7	109.894
C2	C1	H8	109.894	C2	C4	C5	179.375
O3	C2	C4	121.209	C4	C5	H9	178.872
H6	C1	H7	110.217	H6	C1	H8	110.217
H7	C1	H8	107.004

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

using model chemistry: TPSSh/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	-0.541
2	C	0.313
3	O	-0.302
4	C	0.226
5	C	-0.433
6	H	0.168
7	H	0.170
8	H	0.170
9	H	0.230

	x	y	z	Total
	1.842	-2.156	0.000	2.836
CHELPG
AIM
ESP

	x	y	z
x	5.860	1.043	0.000
y	1.043	9.211	0.000
z	0.000	0.000	3.917

<r²>	116.865
(<r²>)^1/2	10.810

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

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

States and conformations

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