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	hartrees
Energy at 0K	-229.335082
Energy at 298.15K	-229.337779
HF Energy	-228.598548
Nuclear repulsion energy	141.901345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3310	54.07
2	A'	3257	3059	4.56
3	A'	3124	2934	1.29
4	A'	2140	2009	50.43
5	A'	1717	1613	125.82
6	A'	1513	1421	19.18
7	A'	1434	1346	35.46
8	A'	1247	1171	135.58
9	A'	1014	953	23.07
10	A'	762	715	15.98
11	A'	641	602	56.04
12	A'	588	553	7.16
13	A'	440	414	1.67
14	A'	165	155	4.41
15	A"	3216	3021	3.35
16	A"	1513	1421	10.67
17	A"	1060	995	2.70
18	A"	645	606	52.84
19	A"	589	554	0.01
20	A"	237	222	0.86
21	A"	116	109	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.477	0.779	0.000
C2	0.000	0.493	0.000
O3	-0.857	1.378	0.000
C4	-0.382	-0.914	0.000
C5	-0.704	-2.094	0.000
H6	1.636	1.853	0.000
H7	1.938	0.329	0.879
H8	1.938	0.329	-0.879
H9	-0.998	-3.117	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5041	2.4093	2.5140	3.6071	1.0858	1.0896	1.0896	4.6153
C2	1.5041		1.2317	1.4578	2.6813	2.1276	2.1341	2.1341	3.7451
O3	2.4093	1.2317		2.3402	3.4750	2.5382	3.1119	3.1119	4.4964
C4	2.5140	1.4578	2.3402		1.2234	3.4247	2.7747	2.7747	2.2873
C5	3.6071	2.6813	3.4750	1.2234		4.5889	3.6913	3.6913	1.0639
H6	1.0858	2.1276	2.5382	3.4247	4.5889		1.7848	1.7848	5.6247
H7	1.0896	2.1341	3.1119	2.7747	3.6913	1.7848		1.7571	4.6115
H8	1.0896	2.1341	3.1119	2.7747	3.6913	1.7848	1.7571		4.6115
H9	4.6153	3.7451	4.4964	2.2873	1.0639	5.6247	4.6115	4.6115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.135	C1	C2	C4	116.150
C2	C1	H6	109.413	C2	C1	H7	109.705
C2	C1	H8	109.705	C2	C4	C5	179.907
O3	C2	C4	120.715	C4	C5	H9	179.245
H6	C1	H7	110.261	H6	C1	H8	110.261
H7	C1	H8	107.473

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

using model chemistry: MP2=FULL/6-31+G**

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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