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	hartrees
Energy at 0K	-229.752795
Energy at 298.15K	-229.755538
HF Energy	-229.752795
Nuclear repulsion energy	142.986534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3335	39.63
2	A'	3179	3047	8.38
3	A'	3062	2935	0.84
4	A'	2217	2125	54.71
5	A'	1811	1736	198.05
6	A'	1474	1412	20.50
7	A'	1398	1340	55.43
8	A'	1224	1173	149.54
9	A'	990	948	24.15
10	A'	757	726	14.67
11	A'	656	628	47.06
12	A'	608	583	11.72
13	A'	439	420	2.60
14	A'	174	167	4.20
15	A"	3131	3001	5.73
16	A"	1477	1416	12.72
17	A"	1050	1007	7.23
18	A"	712	682	34.31
19	A"	602	577	2.99
20	A"	231	221	2.00
21	A"	113	108	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.727	0.000
C2	0.000	0.499	0.000
O3	-0.814	1.390	0.000
C4	-0.413	-0.898	0.000
C5	-0.742	-2.056	0.000
H6	1.694	1.797	0.000
H7	1.940	0.259	0.879
H8	1.940	0.259	-0.879
H9	-1.050	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5031	2.3931	2.4994	3.5645	1.0898	1.0942	1.0942	4.5712
C2	1.5031		1.2067	1.4569	2.6604	2.1341	2.1429	2.1429	3.7266
O3	2.3931	1.2067		2.3228	3.4467	2.5408	3.1038	3.1038	4.4730
C4	2.4994	1.4569	2.3228		1.2036	3.4209	2.7652	2.7652	2.2697
C5	3.5645	2.6604	3.4467	1.2036		4.5580	3.6495	3.6495	1.0662
H6	1.0898	2.1341	2.5408	3.4209	4.5580		1.7881	1.7881	5.5927
H7	1.0942	2.1429	3.1038	2.7652	3.6495	1.7881		1.7572	4.5643
H8	1.0942	2.1429	3.1038	2.7652	3.6495	1.7881	1.7572		4.5643
H9	4.5712	3.7266	4.4730	2.2697	1.0662	5.5927	4.5643	4.5643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.681	C1	C2	C4	115.203
C2	C1	H6	109.757	C2	C1	H7	110.193
C2	C1	H8	110.193	C2	C4	C5	179.349
O3	C2	C4	121.116	C4	C5	H9	179.038
H6	C1	H7	109.916	H6	C1	H8	109.916
H7	C1	H8	106.823

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

using model chemistry: PBE1PBE/6-311G*

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	-0.749
2	C	0.206
3	O	-0.267
4	C	0.052
5	C	-0.274
6	H	0.257
7	H	0.256
8	H	0.256
9	H	0.262

	x	y	z	Total
	1.950	-2.251	0.000	2.978
CHELPG
AIM
ESP

	x	y	z
x	5.754	0.925	0.000
y	0.925	9.102	0.000
z	0.000	0.000	3.790

<r²>	116.554
(<r²>)^1/2	10.796

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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