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	hartrees
Energy at 0K	-229.780503
Energy at 298.15K	-229.783105
HF Energy	-229.780503
Nuclear repulsion energy	142.091249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3349	50.45
2	A'	3083	3049	5.15
3	A'	2970	2937	0.60
4	A'	2124	2101	40.37
5	A'	1675	1656	185.37
6	A'	1405	1389	18.95
7	A'	1325	1311	44.46
8	A'	1174	1161	139.13
9	A'	943	933	30.03
10	A'	730	722	11.31
11	A'	626	619	43.67
12	A'	578	571	6.43
13	A'	423	418	2.57
14	A'	163	161	5.59
15	A"	3032	2998	2.11
16	A"	1410	1394	9.89
17	A"	998	987	5.23
18	A"	692	684	31.97
19	A"	572	566	2.81
20	A"	219	216	1.97
21	A"	108	106	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.754	0.000
C2	0.000	0.495	0.000
O3	-0.841	1.384	0.000
C4	-0.397	-0.906	0.000
C5	-0.725	-2.074	0.000
H6	1.675	1.833	0.000
H7	1.950	0.288	0.882
H8	1.950	0.288	-0.882
H9	-1.037	-3.099	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5098	2.4121	2.5114	3.5908	1.0952	1.1002	1.1002	4.6062
C2	1.5098		1.2242	1.4558	2.6691	2.1442	2.1500	2.1500	3.7400
O3	2.4121	1.2242		2.3328	3.4602	2.5559	3.1256	3.1256	4.4872
C4	2.5114	1.4558	2.3328		1.2133	3.4346	2.7767	2.7767	2.2842
C5	3.5908	2.6691	3.4602	1.2133		4.5855	3.6755	3.6755	1.0710
H6	1.0952	2.1442	2.5559	3.4346	4.5855		1.8009	1.8009	5.6283
H7	1.1002	2.1500	3.1256	2.7767	3.6755	1.8009		1.7650	4.6005
H8	1.1002	2.1500	3.1256	2.7767	3.6755	1.8009	1.7650		4.6005
H9	4.6062	3.7400	4.4872	2.2842	1.0710	5.6283	4.6005	4.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.496	C1	C2	C4	115.728
C2	C1	H6	109.772	C2	C1	H7	109.939
C2	C1	H8	109.939	C2	C4	C5	179.858
O3	C2	C4	120.777	C4	C5	H9	178.759
H6	C1	H7	110.238	H6	C1	H8	110.238
H7	C1	H8	106.671

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.599
2	C	0.469
3	O	-0.566
4	C	0.817
5	C	-1.210
6	H	0.221
7	H	0.214
8	H	0.214
9	H	0.440

	x	y	z	Total
	2.055	-2.220	0.000	3.025
CHELPG
AIM
ESP

	x	y	z
x	7.823	0.963	0.000
y	0.963	10.832	0.000
z	0.000	0.000	5.483

<r²>	117.972
(<r²>)^1/2	10.861

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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