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	hartrees
Energy at 0K	-229.723383
Energy at 298.15K	-229.725864
HF Energy	-229.723383
Nuclear repulsion energy	141.378190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3384	51.44
2	A'	3101	3082	5.42
3	A'	2973	2955	0.68
4	A'	2127	2114	42.29
5	A'	1673	1662	184.90
6	A'	1381	1372	17.41
7	A'	1308	1300	51.91
8	A'	1176	1168	135.88
9	A'	938	933	24.49
10	A'	734	730	11.59
11	A'	589	585	45.61
12	A'	561	557	6.85
13	A'	420	417	2.81
14	A'	153	152	5.40
15	A"	3047	3028	2.60
16	A"	1388	1379	9.55
17	A"	981	975	5.20
18	A"	628	625	35.56
19	A"	565	561	0.26
20	A"	191	190	1.61
21	A"	114	114	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.768	0.000
C2	0.000	0.497	0.000
O3	-0.851	1.386	0.000
C4	-0.395	-0.909	0.000
C5	-0.717	-2.092	0.000
H6	1.667	1.855	0.000
H7	1.956	0.300	0.888
H8	1.956	0.300	-0.888
H9	-1.029	-3.124	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5128	2.4195	2.5217	3.6111	1.1021	1.1073	1.1073	4.6346
C2	1.5128		1.2308	1.4602	2.6859	2.1505	2.1570	2.1570	3.7637
O3	2.4195	1.2308		2.3399	3.4804	2.5612	3.1376	3.1376	4.5132
C4	2.5217	1.4602	2.3399		1.2257	3.4487	2.7890	2.7890	2.3035
C5	3.6111	2.6859	3.4804	1.2257		4.6111	3.6953	3.6953	1.0780
H6	1.1021	2.1505	2.5612	3.4487	4.6111		1.8139	1.8139	5.6619
H7	1.1073	2.1570	3.1376	2.7890	3.6953	1.8139		1.7769	4.6283
H8	1.1073	2.1570	3.1376	2.7890	3.6953	1.8139	1.7769		4.6283
H9	4.6346	3.7637	4.5132	2.3035	1.0780	5.6619	4.6283	4.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.412	C1	C2	C4	116.020
C2	C1	H6	109.649	C2	C1	H7	109.853
C2	C1	H8	109.853	C2	C4	C5	179.529
O3	C2	C4	120.568	C4	C5	H9	178.416
H6	C1	H7	110.367	H6	C1	H8	110.367
H7	C1	H8	106.711

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

using model chemistry: PBEPBEultrafine/aug-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	0.475
2	C	0.269
3	O	-0.543
4	C	-0.236
5	C	1.020
6	H	-0.216
7	H	-0.061
8	H	-0.061
9	H	-0.647

	x	y	z	Total
	2.084	-2.226	0.000	3.049
CHELPG
AIM
ESP

	x	y	z
x	7.829	0.973	0.000
y	0.973	11.011	0.000
z	0.000	0.000	5.448

<r²>	119.022
(<r²>)^1/2	10.910

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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