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	hartrees
Energy at 0K	-227.813549
Energy at 298.15K	-227.816530
HF Energy	-227.307220
Nuclear repulsion energy	140.826639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3351	32.52
2	A'	3143	3056	8.82
3	A'	3048	2963	1.70
4	A'	2197	2136	31.46
5	A'	1717	1670	42.22
6	A'	1546	1503	14.44
7	A'	1463	1422	23.78
8	A'	1206	1173	118.23
9	A'	1011	983	41.24
10	A'	750	729	30.61
11	A'	714	694	13.75
12	A'	625	607	24.14
13	A'	436	424	1.29
14	A'	191	186	3.22
15	A"	3109	3023	6.72
16	A"	1557	1514	10.58
17	A"	1104	1074	4.71
18	A"	736	716	29.18
19	A"	651	633	12.21
20	A"	272	264	2.96
21	A"	154	149	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)