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	hartrees
Energy at 0K	-229.828670
Energy at 298.15K
HF Energy	-229.559208
Nuclear repulsion energy	142.459941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3479	41.02
2	A'	3178	3178	9.63
3	A'	3066	3066	1.62
4	A'	2157	2157	56.77
5	A'	1752	1752	159.32
6	A'	1496	1496	20.46
7	A'	1419	1419	41.03
8	A'	1223	1223	144.32
9	A'	997	997	32.02
10	A'	747	747	16.21
11	A'	638	638	49.35
12	A'	600	600	7.07
13	A'	441	441	2.37
14	A'	175	175	3.81
15	A"	3133	3133	7.83
16	A"	1500	1500	11.53
17	A"	1062	1062	5.25
18	A"	680	680	36.48
19	A"	601	601	1.94
20	A"	234	234	1.53
21	A"	124	124	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.732	0.000
C2	0.000	0.499	0.000
O3	-0.819	1.395	0.000
C4	-0.414	-0.901	0.000
C5	-0.742	-2.066	0.000
H6	1.693	1.802	0.000
H7	1.945	0.268	0.879
H8	1.945	0.268	-0.879
H9	-1.049	-3.085	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5099	2.4036	2.5104	3.5807	1.0883	1.0925	1.0925	4.5856
C2	1.5099		1.2136	1.4607	2.6705	2.1365	2.1468	2.1468	3.7345
O3	2.4036	1.2136		2.3320	3.4621	2.5447	3.1114	3.1114	4.4859
C4	2.5104	1.4607	2.3320		1.2098	3.4279	2.7756	2.7756	2.2738
C5	3.5807	2.6705	3.4621	1.2098		4.5709	3.6658	3.6658	1.0640
H6	1.0883	2.1365	2.5447	3.4279	4.5709		1.7860	1.7860	5.6038
H7	1.0925	2.1468	3.1114	2.7756	3.6658	1.7860		1.7575	4.5799
H8	1.0925	2.1468	3.1114	2.7756	3.6658	1.7860	1.7575		4.5799
H9	4.5856	3.7345	4.4859	2.2738	1.0640	5.6038	4.5799	4.5799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.535	C1	C2	C4	115.352
C2	C1	H6	109.559	C2	C1	H7	110.125
C2	C1	H8	110.125	C2	C4	C5	179.255
O3	C2	C4	121.113	C4	C5	H9	178.946
H6	C1	H7	109.953	H6	C1	H8	109.953
H7	C1	H8	107.094

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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: B2PLYP=FULLultrafine/6-311G*

States and conformations

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