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	hartrees
Energy at 0K	-229.967847
Energy at 298.15K	-229.970608
HF Energy	-229.967847
Nuclear repulsion energy	143.035018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3462	3341	51.40
2	A'	3157	3046	5.60
3	A'	3042	2936	0.51
4	A'	2199	2123	47.37
5	A'	1766	1704	211.53
6	A'	1451	1400	17.88
7	A'	1377	1329	42.73
8	A'	1211	1169	143.57
9	A'	977	943	27.60
10	A'	749	723	14.03
11	A'	679	655	41.23
12	A'	601	580	11.50
13	A'	436	421	2.64
14	A'	173	167	5.33
15	A"	3108	2999	2.43
16	A"	1458	1407	9.98
17	A"	1038	1002	6.12
18	A"	740	714	32.34
19	A"	595	574	4.63
20	A"	233	225	1.89
21	A"	110	106	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.732	0.000
C2	0.000	0.497	0.000
O3	-0.818	1.388	0.000
C4	-0.412	-0.898	0.000
C5	-0.735	-2.056	0.000
H6	1.690	1.800	0.000
H7	1.934	0.261	0.878
H8	1.934	0.261	-0.878
H9	-1.038	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5031	2.3944	2.5011	3.5631	1.0877	1.0924	1.0924	4.5676
C2	1.5031		1.2096	1.4550	2.6566	2.1336	2.1368	2.1368	3.7207
O3	2.3944	1.2096		2.3219	3.4449	2.5413	3.1006	3.1006	4.4692
C4	2.5011	1.4550	2.3219		1.2017	3.4203	2.7604	2.7604	2.2658
C5	3.5631	2.6566	3.4449	1.2017		4.5546	3.6415	3.6415	1.0642
H6	1.0877	2.1336	2.5413	3.4203	4.5546		1.7882	1.7882	5.5870
H7	1.0924	2.1368	3.1006	2.7604	3.6415	1.7882		1.7551	4.5542
H8	1.0924	2.1368	3.1006	2.7604	3.6415	1.7882	1.7551		4.5542
H9	4.5676	3.7207	4.4692	2.2658	1.0642	5.5870	4.5542	4.5542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.579	C1	C2	C4	115.447
C2	C1	H6	109.839	C2	C1	H7	109.817
C2	C1	H8	109.817	C2	C4	C5	179.089
O3	C2	C4	120.974	C4	C5	H9	178.969
H6	C1	H7	110.216	H6	C1	H8	110.216
H7	C1	H8	106.892

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

using model chemistry: B3PW91/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	-0.637
2	C	0.546
3	O	-0.641
4	C	0.918
5	C	-1.229
6	H	0.213
7	H	0.231
8	H	0.231
9	H	0.369

	x	y	z	Total
	2.094	-2.273	0.000	3.091
CHELPG
AIM
ESP

	x	y	z
x	7.323	0.843	0.000
y	0.843	10.162	0.000
z	0.000	0.000	5.273

<r²>	116.555
(<r²>)^1/2	10.796

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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