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	hartrees
Energy at 0K	-229.845247
Energy at 298.15K	-229.848201
HF Energy	-229.845247
Nuclear repulsion energy	142.069616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3340	46.02
2	A'	3211	3040	5.83
3	A'	3078	2914	0.98
4	A'	2233	2114	63.49
5	A'	1718	1626	137.15
6	A'	1509	1428	25.01
7	A'	1444	1367	41.46
8	A'	1258	1191	156.83
9	A'	1027	972	19.75
10	A'	773	732	9.54
11	A'	743	703	53.76
12	A'	633	599	24.70
13	A'	449	425	2.77
14	A'	191	181	4.53
15	A"	3157	2988	4.74
16	A"	1518	1437	15.70
17	A"	1086	1028	7.78
18	A"	791	749	43.20
19	A"	643	609	7.30
20	A"	273	259	2.02
21	A"	110	104	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	0.758	0.000
C2	0.000	0.483	0.000
O3	-0.844	1.392	0.000
C4	-0.391	-0.910	0.000
C5	-0.715	-2.079	0.000
H6	1.644	1.835	0.000
H7	1.949	0.312	0.881
H8	1.949	0.312	-0.881
H9	-1.014	-3.101	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5028	2.4059	2.5051	3.5860	1.0896	1.0948	1.0948	4.5934
C2	1.5028		1.2403	1.4467	2.6597	2.1287	2.1458	2.1458	3.7240
O3	2.4059	1.2403		2.3458	3.4730	2.5268	3.1213	3.1213	4.4954
C4	2.5051	1.4467	2.3458		1.2130	3.4174	2.7833	2.7833	2.2773
C5	3.5860	2.6597	3.4730	1.2130		4.5703	3.6868	3.6868	1.0643
H6	1.0896	2.1287	2.5268	3.4174	4.5703		1.7863	1.7863	5.6060
H7	1.0948	2.1458	3.1213	2.7833	3.6868	1.7863		1.7623	4.6045
H8	1.0948	2.1458	3.1213	2.7833	3.6868	1.7863	1.7623		4.6045
H9	4.5934	3.7240	4.4954	2.2773	1.0643	5.6060	4.6045	4.6045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.299	C1	C2	C4	116.267
C2	C1	H6	109.358	C2	C1	H7	110.414
C2	C1	H8	110.414	C2	C4	C5	179.808
O3	C2	C4	121.434	C4	C5	H9	179.210
H6	C1	H7	109.718	H6	C1	H8	109.718
H7	C1	H8	107.193

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

using model chemistry: mPW1PW91/6-31G

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	-0.544
2	C	0.328
3	O	-0.378
4	C	0.120
5	C	-0.439
6	H	0.211
7	H	0.203
8	H	0.203
9	H	0.297

	x	y	z	Total
	2.162	-2.578	0.000	3.364
CHELPG
AIM
ESP

	x	y	z
x	5.091	0.748	0.000
y	0.748	8.843	0.000
z	0.000	0.000	3.162

<r²>	117.490
(<r²>)^1/2	10.839

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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