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	hartrees
Energy at 0K	-229.348374
Energy at 298.15K	-229.351173
HF Energy	-228.604017
Nuclear repulsion energy	141.395690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3478	46.02
2	A'	3199	3199	7.05
3	A'	3077	3077	2.08
4	A'	2188	2188	51.54
5	A'	1822	1822	148.51
6	A'	1466	1466	12.39
7	A'	1402	1402	34.38
8	A'	1229	1229	138.23
9	A'	999	999	19.13
10	A'	753	753	19.09
11	A'	655	655	38.10
12	A'	592	592	9.09
13	A'	437	437	2.04
14	A'	171	171	3.18
15	A"	3161	3161	5.66
16	A"	1475	1475	8.32
17	A"	1049	1049	4.64
18	A"	703	703	27.53
19	A"	596	596	3.85
20	A"	246	246	1.50
21	A"	139	139	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.738	0.000
C2	0.000	0.512	0.000
O3	-0.820	1.407	0.000
C4	-0.420	-0.909	0.000
C5	-0.745	-2.088	0.000
H6	1.710	1.818	0.000
H7	1.946	0.263	0.890
H8	1.946	0.263	-0.890
H9	-1.046	-3.123	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5160	2.4134	2.5288	3.6091	1.0999	1.1037	1.1037	4.6247
C2	1.5160		1.2144	1.4810	2.7045	2.1516	2.1543	2.1543	3.7821
O3	2.4134	1.2144		2.3503	3.4965	2.5626	3.1230	3.1230	4.5359
C4	2.5288	1.4810	2.3503		1.2236	3.4597	2.7860	2.7860	2.3011
C5	3.6091	2.7045	3.4965	1.2236		4.6135	3.6824	3.6824	1.0775
H6	1.0999	2.1516	2.5626	3.4597	4.6135		1.8075	1.8075	5.6575
H7	1.1037	2.1543	3.1230	2.7860	3.6824	1.8075		1.7796	4.6052
H8	1.1037	2.1543	3.1230	2.7860	3.6824	1.8075	1.7796		4.6052
H9	4.6247	3.7821	4.5359	2.3011	1.0775	5.6575	4.6052	4.6052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.862	C1	C2	C4	115.079
C2	C1	H6	109.647	C2	C1	H7	109.640
C2	C1	H8	109.640	C2	C4	C5	178.927
O3	C2	C4	121.059	C4	C5	H9	179.155
H6	C1	H7	110.214	H6	C1	H8	110.214
H7	C1	H8	107.454

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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