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	hartrees
Energy at 0K	-40.920866
Energy at 298.15K	-40.923724
HF Energy	-40.920866
Nuclear repulsion energy	73.537162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3466	34.72
2	A'	3171	3171	13.74
3	A'	3059	3059	2.78
4	A'	2196	2196	56.18
5	A'	1784	1784	221.80
6	A'	1485	1485	18.79
7	A'	1417	1417	40.38
8	A'	1213	1213	156.46
9	A'	992	992	30.82
10	A'	739	739	20.21
11	A'	699	699	62.42
12	A'	603	603	18.55
13	A'	440	440	2.13
14	A'	185	185	4.61
15	A"	3133	3133	10.74
16	A"	1484	1484	11.64
17	A"	1055	1055	3.75
18	A"	772	772	50.35
19	A"	618	618	12.06
20	A"	290	290	2.01
21	A"	101	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.728	0.000
C2	0.000	0.506	0.000
O3	-0.817	1.407	0.000
C4	-0.425	-0.908	0.000
C5	-0.749	-2.073	0.000
H6	1.710	1.801	0.000
H7	1.950	0.257	0.883
H8	1.950	0.257	-0.883
H9	-1.051	-3.098	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5198	2.4180	2.5292	3.5942	1.0923	1.0963	1.0963	4.6006
C2	1.5198		1.2164	1.4768	2.6853	2.1450	2.1551	2.1551	3.7542
O3	2.4180	1.2164		2.3485	3.4806	2.5579	3.1242	3.1242	4.5112
C4	2.5292	1.4768	2.3485		1.2086	3.4493	2.7887	2.7887	2.2774
C5	3.5942	2.6853	3.4806	1.2086		4.5881	3.6728	3.6728	1.0689
H6	1.0923	2.1450	2.5579	3.4493	4.5881		1.7950	1.7950	5.6234
H7	1.0963	2.1551	3.1242	2.7887	3.6728	1.7950		1.7666	4.5869
H8	1.0963	2.1551	3.1242	2.7887	3.6728	1.7950	1.7666		4.5869
H9	4.6006	3.7542	4.5112	2.2774	1.0689	5.6234	4.5869	4.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.800	C1	C2	C4	115.123
C2	C1	H6	109.316	C2	C1	H7	109.873
C2	C1	H8	109.873	C2	C4	C5	178.829
O3	C2	C4	121.076	C4	C5	H9	179.119
H6	C1	H7	110.198	H6	C1	H8	110.198
H7	C1	H8	107.361

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.629
2	C	0.125
3	O	-0.238
4	C	0.597
5	C	-0.882
6	H	0.221
7	H	0.205
8	H	0.205
9	H	0.395

	x	y	z	Total
	2.106	-2.335	0.000	3.144
CHELPG
AIM
ESP

	x	y	z
x	5.935	0.839	0.000
y	0.839	9.498	0.000
z	0.000	0.000	4.083

<r²>	95.062
(<r²>)^1/2	9.750

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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