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	hartrees
Energy at 0K	-229.420536
Energy at 298.15K	-229.423225
HF Energy	-228.665397
Nuclear repulsion energy	142.641438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3326	45.85
2	A'	3198	3031	8.46
3	A'	3083	2922	2.11
4	A'	2229	2113	43.49
5	A'	1828	1733	154.78
6	A'	1501	1423	12.08
7	A'	1434	1359	28.99
8	A'	1238	1174	134.97
9	A'	1014	961	23.91
10	A'	757	718	17.30
11	A'	680	645	42.78
12	A'	605	574	11.95
13	A'	450	426	1.37
14	A'	170	161	3.64
15	A"	3157	2993	7.01
16	A"	1495	1417	9.37
17	A"	1063	1008	2.84
18	A"	660	626	44.66
19	A"	568	538	0.12
20	A"	180	171	0.57
21	A"	128	121	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.716	0.000
C2	0.000	0.504	0.000
O3	-0.802	1.407	0.000
C4	-0.433	-0.898	0.000
C5	-0.746	-2.061	0.000
H6	1.712	1.781	0.000
H7	1.932	0.241	0.880
H8	1.932	0.241	-0.880
H9	-1.049	-3.080	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5088	2.3978	2.5135	3.5678	1.0878	1.0917	1.0917	4.5688
C2	1.5088		1.2076	1.4679	2.6719	2.1359	2.1391	2.1391	3.7349
O3	2.3978	1.2076		2.3348	3.4687	2.5419	3.0997	3.0997	4.4941
C4	2.5135	1.4679	2.3348		1.2044	3.4325	2.7686	2.7686	2.2672
C5	3.5678	2.6719	3.4687	1.2044		4.5617	3.6398	3.6398	1.0630
H6	1.0878	2.1359	2.5419	3.4325	4.5617		1.7875	1.7875	5.5909
H7	1.0917	2.1391	3.0997	2.7686	3.6398	1.7875		1.7605	4.5487
H8	1.0917	2.1391	3.0997	2.7686	3.6398	1.7875	1.7605		4.5487
H9	4.5688	3.7349	4.4941	2.2672	1.0630	5.5909	4.5487	4.5487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.565	C1	C2	C4	115.205
C2	C1	H6	109.626	C2	C1	H7	109.650
C2	C1	H8	109.650	C2	C4	C5	177.932
O3	C2	C4	121.230	C4	C5	H9	178.550
H6	C1	H7	110.201	H6	C1	H8	110.201
H7	C1	H8	107.482

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

using model chemistry: CCD/TZVP

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/TZVP

States and conformations

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