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	hartrees
Energy at 0K	-229.996868
Energy at 298.15K	-229.999662
HF Energy	-229.996868
Nuclear repulsion energy	143.252163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3333	52.34
2	A'	3175	3042	5.32
3	A'	3059	2931	0.46
4	A'	2216	2123	48.75
5	A'	1788	1713	216.44
6	A'	1458	1397	17.68
7	A'	1386	1328	44.89
8	A'	1221	1169	143.09
9	A'	985	943	25.69
10	A'	755	723	14.57
11	A'	689	660	41.04
12	A'	605	580	12.46
13	A'	439	420	2.68
14	A'	174	167	5.31
15	A"	3126	2995	2.22
16	A"	1465	1403	10.13
17	A"	1044	1001	6.32
18	A"	750	718	32.39
19	A"	598	573	4.97
20	A"	235	225	1.90
21	A"	113	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.728	0.000
C2	0.000	0.498	0.000
O3	-0.815	1.388	0.000
C4	-0.414	-0.897	0.000
C5	-0.735	-2.053	0.000
H6	1.689	1.795	0.000
H7	1.930	0.257	0.877
H8	1.930	0.257	-0.877
H9	-1.036	-3.072	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5005	2.3900	2.4975	3.5567	1.0864	1.0911	1.0911	4.5594
C2	1.5005		1.2067	1.4544	2.6540	2.1300	2.1330	2.1330	3.7170
O3	2.3900	1.2067		2.3193	3.4414	2.5367	3.0948	3.0948	4.4653
C4	2.4975	1.4544	2.3193		1.1997	3.4159	2.7552	2.7552	2.2627
C5	3.5567	2.6540	3.4414	1.1997		4.5474	3.6332	3.6332	1.0630
H6	1.0864	2.1300	2.5367	3.4159	4.5474		1.7866	1.7866	5.5782
H7	1.0911	2.1330	3.0948	2.7552	3.6332	1.7866		1.7533	4.5439
H8	1.0911	2.1330	3.0948	2.7552	3.6332	1.7866	1.7533		4.5439
H9	4.5594	3.7170	4.4653	2.2627	1.0630	5.5782	4.5439	4.5439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.613	C1	C2	C4	115.385
C2	C1	H6	109.808	C2	C1	H7	109.770
C2	C1	H8	109.770	C2	C4	C5	178.961
O3	C2	C4	121.002	C4	C5	H9	179.002
H6	C1	H7	110.263	H6	C1	H8	110.263
H7	C1	H8	106.923

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

using model chemistry: mPW1PW91/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	-0.594
2	C	0.548
3	O	-0.655
4	C	0.896
5	C	-1.160
6	H	0.203
7	H	0.222
8	H	0.222
9	H	0.317

	x	y	z	Total
	2.101	-2.280	0.000	3.100
CHELPG
AIM
ESP

	x	y	z
x	7.257	0.820	0.000
y	0.820	10.063	0.000
z	0.000	0.000	5.245

<r²>	116.269
(<r²>)^1/2	10.783

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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