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	hartrees
Energy at 0K	-228.641182
Energy at 298.15K	-228.644139
HF Energy	-228.641182
Nuclear repulsion energy	142.226440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3511	3334	46.01
2	A'	3191	3030	5.14
3	A'	3077	2922	0.31
4	A'	2238	2125	53.45
5	A'	1741	1654	100.91
6	A'	1512	1436	21.03
7	A'	1438	1366	45.22
8	A'	1210	1149	148.55
9	A'	1003	952	40.33
10	A'	773	734	47.02
11	A'	743	706	11.65
12	A'	629	597	20.20
13	A'	438	416	2.12
14	A'	184	175	4.38
15	A"	3144	2985	2.05
16	A"	1535	1457	15.55
17	A"	1090	1035	9.96
18	A"	837	794	33.50
19	A"	658	625	7.68
20	A"	278	264	4.93
21	A"	112	106	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.716	0.000
C2	0.000	0.497	0.000
O3	-0.832	1.406	0.000
C4	-0.380	-0.905	0.000
C5	-0.757	-2.051	0.000
H6	1.711	1.786	0.000
H7	1.936	0.245	0.885
H8	1.936	0.245	-0.885
H9	-1.071	-3.066	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5096	2.4256	2.4773	3.5668	1.0913	1.0959	1.0959	4.5697
C2	1.5096		1.2326	1.4522	2.6579	2.1419	2.1434	2.1434	3.7202
O3	2.4256	1.2326		2.3550	3.4583	2.5706	3.1293	3.1293	4.4785
C4	2.4773	1.4522	2.3550		1.2067	3.4071	2.7325	2.7325	2.2689
C5	3.5668	2.6579	3.4583	1.2067		4.5617	3.6475	3.6475	1.0623
H6	1.0913	2.1419	2.5706	3.4071	4.5617		1.7912	1.7912	5.5925
H7	1.0959	2.1434	3.1293	2.7325	3.6475	1.7912		1.7696	4.5591
H8	1.0959	2.1434	3.1293	2.7325	3.6475	1.7912	1.7696		4.5591
H9	4.5697	3.7202	4.4785	2.2689	1.0623	5.5925	4.5591	4.5591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.085	C1	C2	C4	113.517
C2	C1	H6	109.832	C2	C1	H7	109.683
C2	C1	H8	109.683	C2	C4	C5	176.952
O3	C2	C4	122.399	C4	C5	H9	179.021
H6	C1	H7	109.965	H6	C1	H8	109.965
H7	C1	H8	107.683

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

using model chemistry: mPW1PW91/3-21G*

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	-0.698
2	C	0.319
3	O	-0.404
4	C	0.082
5	C	-0.362
6	H	0.255
7	H	0.253
8	H	0.253
9	H	0.302

	x	y	z	Total
	1.871	-2.246	0.000	2.923
CHELPG
AIM
ESP

	x	y	z
x	4.766	0.964	0.000
y	0.964	8.216	0.000
z	0.000	0.000	2.851

<r²>	117.018
(<r²>)^1/2	10.817

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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