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	hartrees
Energy at 0K	-225.676234
Energy at 298.15K	-225.679257
HF Energy	-225.676234
Nuclear repulsion energy	141.758907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3938	3216	136.47
2	A'	3765	3074	0.39
3	A'	3568	2913	1.02
4	A'	2648	2162	83.39
5	A'	2075	1695	28.67
6	A'	1801	1471	5.11
7	A'	1699	1387	2.31
8	A'	1381	1128	127.85
9	A'	1177	961	8.21
10	A'	948	774	13.45
11	A'	836	682	11.62
12	A'	688	561	14.35
13	A'	468	382	3.10
14	A'	210	172	1.36
15	A"	3746	3059	0.26
16	A"	1799	1469	4.12
17	A"	1229	1003	3.41
18	A"	962	785	10.83
19	A"	678	554	3.08
20	A"	305	249	0.19
21	A"	145	118	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.529	0.697	0.000
C2	0.000	0.499	0.000
O3	-0.792	1.430	0.000
C4	-0.449	-0.920	0.000
C5	-0.789	-2.042	0.000
H6	1.763	1.757	0.000
H7	1.963	0.232	0.881
H8	1.963	0.232	-0.881
H9	-1.099	-3.062	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5417	2.4341	2.5547	3.5881	1.0854	1.0867	1.0867	4.5864
C2	1.5417		1.2223	1.4882	2.6611	2.1652	2.1682	2.1682	3.7271
O3	2.4341	1.2223		2.3746	3.4726	2.5752	3.1308	3.1308	4.5030
C4	2.5547	1.4882	2.3746		1.1730	3.4720	2.8145	2.8145	2.2390
C5	3.5881	2.6611	3.4726	1.1730		4.5762	3.6770	3.6770	1.0660
H6	1.0854	2.1652	2.5752	3.4720	4.5762		1.7725	1.7725	5.6044
H7	1.0867	2.1682	3.1308	2.8145	3.6770	1.7725		1.7623	4.5827
H8	1.0867	2.1682	3.1308	2.8145	3.6770	1.7725	1.7623		4.5827
H9	4.5864	3.7271	4.5030	2.2390	1.0660	5.6044	4.5827	4.5827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.024	C1	C2	C4	114.936
C2	C1	H6	109.784	C2	C1	H7	109.951
C2	C1	H8	109.951	C2	C4	C5	179.240
O3	C2	C4	122.040	C4	C5	H9	179.907
H6	C1	H7	109.385	H6	C1	H8	109.385
H7	C1	H8	108.361

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

using model chemistry: HF/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	-0.201
2	C	0.214
3	O	-0.197
4	C	-0.066
5	C	-0.103
6	H	0.081
7	H	0.079
8	H	0.079
9	H	0.113

	x	y	z	Total
	1.351	-1.291	0.000	1.868
CHELPG
AIM
ESP

	x	y	z
x	2.630	0.495	0.000
y	0.495	5.285	0.000
z	0.000	0.000	1.375

<r²>	117.414
(<r²>)^1/2	10.836

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

using model chemistry: HF/STO-3G

States and conformations

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