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	hartrees
Energy at 0K	-229.731227
Energy at 298.15K	-229.733923
HF Energy	-229.731227
Nuclear repulsion energy	142.499784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3355	54.40
2	A'	3191	3068	5.20
3	A'	3059	2942	0.47
4	A'	2218	2133	51.04
5	A'	1785	1716	213.34
6	A'	1429	1374	16.72
7	A'	1364	1312	58.00
8	A'	1222	1175	136.23
9	A'	977	940	18.81
10	A'	760	731	14.88
11	A'	645	620	46.88
12	A'	598	575	9.08
13	A'	435	418	2.91
14	A'	166	159	5.28
15	A"	3139	3018	2.34
16	A"	1437	1382	10.13
17	A"	1024	985	6.40
18	A"	690	663	35.62
19	A"	591	569	2.62
20	A"	213	204	1.68
21	A"	119	115	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	0.745	0.000
C2	0.000	0.499	0.000
O3	-0.827	1.388	0.000
C4	-0.410	-0.901	0.000
C5	-0.724	-2.072	0.000
H6	1.677	1.822	0.000
H7	1.936	0.273	0.883
H8	1.936	0.273	-0.883
H9	-1.025	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5025	2.3972	2.5073	3.5780	1.0944	1.0993	1.0993	4.5902
C2	1.5025		1.2139	1.4587	2.6714	2.1357	2.1396	2.1396	3.7428
O3	2.3972	1.2139		2.3264	3.4616	2.5413	3.1073	3.1073	4.4929
C4	2.5073	1.4587	2.3264		1.2129	3.4301	2.7671	2.7671	2.2842
C5	3.5780	2.6714	3.4616	1.2129		4.5746	3.6541	3.6541	1.0715
H6	1.0944	2.1357	2.5413	3.4301	4.5746		1.8017	1.8017	5.6149
H7	1.0993	2.1396	3.1073	2.7671	3.6541	1.8017		1.7668	4.5740
H8	1.0993	2.1396	3.1073	2.7671	3.6541	1.8017	1.7668		4.5740
H9	4.5902	3.7428	4.4929	2.2842	1.0715	5.6149	4.5740	4.5740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.539	C1	C2	C4	115.705
C2	C1	H6	109.654	C2	C1	H7	109.672
C2	C1	H8	109.672	C2	C4	C5	178.724
O3	C2	C4	120.756	C4	C5	H9	178.740
H6	C1	H7	110.427	H6	C1	H8	110.427
H7	C1	H8	106.949

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

using model chemistry: PBE1PBE/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	0.321
2	C	0.216
3	O	-0.597
4	C	-0.175
5	C	0.912
6	H	-0.141
7	H	0.012
8	H	0.012
9	H	-0.561

	x	y	z	Total
	2.138	-2.279	0.000	3.125
CHELPG
AIM
ESP

	x	y	z
x	7.307	0.827	0.000
y	0.827	10.263	0.000
z	0.000	0.000	5.256

<r²>	117.386
(<r²>)^1/2	10.834

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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