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	hartrees
Energy at 0K	-229.361000
Energy at 298.15K	-229.363552
HF Energy	-228.612596
Nuclear repulsion energy	141.193609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3377	54.74
2	A'	3207	3108	5.40
3	A'	3072	2977	0.84
4	A'	2103	2038	46.11
5	A'	1695	1643	130.30
6	A'	1453	1408	16.58
7	A'	1377	1334	40.30
8	A'	1222	1184	127.32
9	A'	986	955	18.64
10	A'	752	729	16.98
11	A'	625	606	44.81
12	A'	567	550	4.58
13	A'	426	413	1.97
14	A'	145	141	4.16
15	A"	3161	3064	3.01
16	A"	1464	1419	8.98
17	A"	1026	995	3.82
18	A"	617	598	39.33
19	A"	554	537	1.37
20	A"	184	179	0.52
21	A"	136	132	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.750	0.000
C2	0.000	0.504	0.000
O3	-0.836	1.407	0.000
C4	-0.411	-0.905	0.000
C5	-0.721	-2.100	0.000
H6	1.685	1.829	0.000
H7	1.939	0.276	0.887
H8	1.939	0.276	-0.887
H9	-1.020	-3.132	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5100	2.4171	2.5205	3.6072	1.0967	1.1010	1.1010	4.6224
C2	1.5100		1.2306	1.4680	2.7027	2.1436	2.1443	2.1443	3.7767
O3	2.4171	1.2306		2.3509	3.5095	2.5565	3.1251	3.1251	4.5431
C4	2.5205	1.4680	2.3509		1.2350	3.4453	2.7760	2.7760	2.3088
C5	3.6072	2.7027	3.5095	1.2350		4.6077	3.6759	3.6759	1.0741
H6	1.0967	2.1436	2.5565	3.4453	4.6077		1.8058	1.8058	5.6506
H7	1.1010	2.1443	3.1251	2.7760	3.6759	1.8058		1.7738	4.5998
H8	1.1010	2.1443	3.1251	2.7760	3.6759	1.8058	1.7738		4.5998
H9	4.6224	3.7767	4.5431	2.3088	1.0741	5.6506	4.5998	4.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.442	C1	C2	C4	115.627
C2	C1	H6	109.623	C2	C1	H7	109.423
C2	C1	H8	109.423	C2	C4	C5	178.254
O3	C2	C4	120.931	C4	C5	H9	178.395
H6	C1	H7	110.503	H6	C1	H8	110.503
H7	C1	H8	107.325

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

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