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	hartrees
Energy at 0K	-230.004913
Energy at 298.15K	-230.007585
HF Energy	-230.004913
Nuclear repulsion energy	142.085915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3370	54.13
2	A'	3155	3061	6.79
3	A'	3036	2946	0.93
4	A'	2195	2130	49.22
5	A'	1740	1689	210.28
6	A'	1434	1392	16.49
7	A'	1366	1326	39.97
8	A'	1208	1172	143.37
9	A'	975	946	28.21
10	A'	746	724	14.32
11	A'	634	615	46.87
12	A'	592	574	7.85
13	A'	435	422	2.75
14	A'	166	161	5.20
15	A"	3102	3010	4.11
16	A"	1442	1399	9.14
17	A"	1026	996	5.48
18	A"	675	655	35.99
19	A"	591	573	2.40
20	A"	206	200	1.48
21	A"	124	120	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.750	0.000
C2	0.000	0.497	0.000
O3	-0.830	1.389	0.000
C4	-0.411	-0.905	0.000
C5	-0.729	-2.077	0.000
H6	1.679	1.829	0.000
H7	1.947	0.283	0.884
H8	1.947	0.283	-0.884
H9	-1.033	-3.103	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5113	2.4062	2.5207	3.5940	1.0950	1.0999	1.0999	4.6059
C2	1.5113		1.2184	1.4615	2.6753	2.1429	2.1492	2.1492	3.7458
O3	2.4062	1.2184		2.3326	3.4675	2.5471	3.1174	3.1174	4.4973
C4	2.5207	1.4615	2.3326		1.2140	3.4413	2.7843	2.7843	2.2844
C5	3.5940	2.6753	3.4675	1.2140		4.5884	3.6757	3.6757	1.0705
H6	1.0950	2.1429	2.5471	3.4413	4.5884		1.8014	1.8014	5.6285
H7	1.0999	2.1492	3.1174	2.7843	3.6757	1.8014		1.7688	4.5962
H8	1.0999	2.1492	3.1174	2.7843	3.6757	1.8014	1.7688		4.5962
H9	4.6059	3.7458	4.4973	2.2844	1.0705	5.6285	4.5962	4.5962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.293	C1	C2	C4	115.964
C2	C1	H6	109.582	C2	C1	H7	109.783
C2	C1	H8	109.783	C2	C4	C5	178.885
O3	C2	C4	120.742	C4	C5	H9	178.752
H6	C1	H7	110.312	H6	C1	H8	110.312
H7	C1	H8	107.036

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.737
2	C	0.250
3	O	-0.532
4	C	-0.384
5	C	1.186
6	H	-0.287
7	H	-0.126
8	H	-0.126
9	H	-0.718

	x	y	z	Total
	2.131	-2.310	0.000	3.143
CHELPG
AIM
ESP

	x	y	z
x	7.426	0.858	0.000
y	0.858	10.441	0.000
z	0.000	0.000	5.317

<r²>	118.221
(<r²>)^1/2	10.873

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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