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	hartrees
Energy at 0K	-227.813549
Energy at 298.15K	-227.816518
HF Energy	-227.307220
Nuclear repulsion energy	140.826640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3296	32.52
2	A'	3143	3006	8.82
3	A'	3048	2915	1.70
4	A'	2197	2102	31.46
5	A'	1717	1642	42.22
6	A'	1546	1479	14.44
7	A'	1463	1399	23.78
8	A'	1206	1153	118.23
9	A'	1011	967	41.24
10	A'	750	718	30.61
11	A'	714	683	13.75
12	A'	625	598	24.14
13	A'	436	417	1.29
14	A'	191	183	3.22
15	A"	3109	2974	6.72
16	A"	1557	1489	10.58
17	A"	1104	1056	4.71
18	A"	736	704	29.18
19	A"	651	623	12.21
20	A"	272	260	2.96
21	A"	154	147	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.757	0.000
C2	0.000	0.498	0.000
O3	-0.848	1.403	0.000
C4	-0.376	-0.930	0.000
C5	-0.755	-2.085	0.000
H6	1.685	1.838	0.000
H7	1.959	0.301	0.891
H8	1.959	0.301	-0.891
H9	-1.059	-3.108	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5261	2.4398	2.5254	3.6295	1.0960	1.0991	1.0991	4.6373
C2	1.5261		1.2407	1.4766	2.6906	2.1525	2.1611	2.1611	3.7585
O3	2.4398	1.2407		2.3806	3.4891	2.5704	3.1450	3.1450	4.5164
C4	2.5254	1.4766	2.3806		1.2152	3.4503	2.7856	2.7856	2.2829
C5	3.6295	2.6906	3.4891	1.2152		4.6189	3.7213	3.7213	1.0679
H6	1.0960	2.1525	2.5704	3.4503	4.6189		1.7971	1.7971	5.6558
H7	1.0991	2.1611	3.1450	2.7856	3.7213	1.7971		1.7814	4.6393
H8	1.0991	2.1611	3.1450	2.7856	3.7213	1.7971	1.7814		4.6393
H9	4.6373	3.7585	4.5164	2.2829	1.0679	5.6558	4.6393	4.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.397	C1	C2	C4	114.488
C2	C1	H6	109.255	C2	C1	H7	109.744
C2	C1	H8	109.744	C2	C4	C5	176.567
O3	C2	C4	122.115	C4	C5	H9	178.380
H6	C1	H7	109.909	H6	C1	H8	109.909
H7	C1	H8	108.266

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

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