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	hartrees
Energy at 0K	-226.980092
Energy at 298.15K	-226.982643
HF Energy	-226.980092
Nuclear repulsion energy	139.822619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3260	127.81
2	A'	3545	3115	0.65
3	A'	3351	2945	3.20
4	A'	2376	2088	96.10
5	A'	1827	1606	26.29
6	A'	1662	1460	9.69
7	A'	1540	1353	6.63
8	A'	1254	1102	127.93
9	A'	1062	933	17.60
10	A'	770	677	11.32
11	A'	766	673	18.43
12	A'	618	543	7.54
13	A'	425	373	1.18
14	A'	172	151	1.69
15	A"	3519	3093	0.66
16	A"	1661	1460	6.37
17	A"	1113	978	6.34
18	A"	787	692	14.74
19	A"	603	530	0.96
20	A"	250	220	1.06
21	A"	125	109	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.540	0.702	0.000
C2	0.000	0.504	0.000
O3	-0.820	1.451	0.000
C4	-0.431	-0.922	0.000
C5	-0.787	-2.073	0.000
H6	1.778	1.773	0.000
H7	1.977	0.228	0.890
H8	1.977	0.228	-0.890
H9	-1.106	-3.105	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5526	2.4766	2.5532	3.6212	1.0971	1.0990	1.0990	4.6359
C2	1.5526		1.2531	1.4898	2.6949	2.1837	2.1858	2.1858	3.7748
O3	2.4766	1.2531		2.4052	3.5249	2.6177	3.1804	3.1804	4.5651
C4	2.5532	1.4898	2.4052		1.2052	3.4838	2.8128	2.8128	2.2850
C5	3.6212	2.6949	3.5249	1.2052		4.6224	3.7050	3.7050	1.0799
H6	1.0971	2.1837	2.6177	3.4838	4.6224		1.7939	1.7939	5.6662
H7	1.0990	2.1858	3.1804	2.8128	3.7050	1.7939		1.7805	4.6269
H8	1.0990	2.1858	3.1804	2.8128	3.7050	1.7939	1.7805		4.6269
H9	4.6359	3.7748	4.5651	2.2850	1.0799	5.6662	4.6269	4.6269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.593	C1	C2	C4	114.101
C2	C1	H6	109.809	C2	C1	H7	109.861
C2	C1	H8	109.861	C2	C4	C5	179.618
O3	C2	C4	122.305	C4	C5	H9	179.953
H6	C1	H7	109.541	H6	C1	H8	109.541
H7	C1	H8	108.204

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

using model chemistry: mPW1PW91/STO-3G

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	-0.249
2	C	0.160
3	O	-0.157
4	C	-0.059
5	C	-0.115
6	H	0.097
7	H	0.098
8	H	0.098
9	H	0.128

	x	y	z	Total
	1.270	-1.229	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	2.861	0.710	0.000
y	0.710	5.743	0.000
z	0.000	0.000	1.429

<r²>	119.400
(<r²>)^1/2	10.927

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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