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	hartrees
Energy at 0K	-229.908408
Energy at 298.15K	-229.911148
HF Energy	-229.908408
Nuclear repulsion energy	142.635552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3512	3330	43.72
2	A'	3205	3039	5.79
3	A'	3083	2923	0.72
4	A'	2235	2119	57.75
5	A'	1820	1726	178.50
6	A'	1492	1415	16.58
7	A'	1415	1342	42.82
8	A'	1234	1170	154.65
9	A'	997	946	22.84
10	A'	760	721	12.86
11	A'	647	614	50.77
12	A'	607	575	9.14
13	A'	438	416	2.85
14	A'	175	165	3.82
15	A"	3155	2992	3.88
16	A"	1497	1420	10.91
17	A"	1057	1003	7.47
18	A"	707	671	37.58
19	A"	603	572	2.26
20	A"	244	231	0.92
21	A"	114	108	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.733	0.000
C2	0.000	0.497	0.000
O3	-0.818	1.393	0.000
C4	-0.413	-0.900	0.000
C5	-0.738	-2.063	0.000
H6	1.688	1.805	0.000
H7	1.943	0.267	0.880
H8	1.943	0.267	-0.880
H9	-1.044	-3.085	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5067	2.3992	2.5061	3.5740	1.0904	1.0948	1.0948	4.5813
C2	1.5067		1.2130	1.4570	2.6647	2.1349	2.1453	2.1453	3.7315
O3	2.3992	1.2130		2.3279	3.4565	2.5399	3.1091	3.1091	4.4834
C4	2.5061	1.4570	2.3279		1.2078	3.4247	2.7725	2.7725	2.2745
C5	3.5740	2.6647	3.4565	1.2078		4.5656	3.6594	3.6594	1.0668
H6	1.0904	2.1349	2.5399	3.4247	4.5656		1.7902	1.7902	5.6012
H7	1.0948	2.1453	3.1091	2.7725	3.6594	1.7902		1.7606	4.5752
H8	1.0948	2.1453	3.1091	2.7725	3.6594	1.7902	1.7606		4.5752
H9	4.5813	3.7315	4.4834	2.2745	1.0668	5.6012	4.5752	4.5752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.450	C1	C2	C4	115.464
C2	C1	H6	109.532	C2	C1	H7	110.097
C2	C1	H8	110.097	C2	C4	C5	179.135
O3	C2	C4	121.086	C4	C5	H9	178.953
H6	C1	H7	110.020	H6	C1	H8	110.020
H7	C1	H8	107.045

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	-0.606
2	C	0.353
3	O	-0.409
4	C	0.271
5	C	-0.493
6	H	0.213
7	H	0.209
8	H	0.209
9	H	0.253

	x	y	z	Total
	1.970	-2.276	0.000	3.010
CHELPG
AIM
ESP

	x	y	z
x	5.268	0.910	0.000
y	0.910	8.832	0.000
z	0.000	0.000	3.393

<r²>	116.660
(<r²>)^1/2	10.801

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)