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	hartrees
Energy at 0K	-229.330175
Energy at 298.15K	-229.332933
HF Energy	-228.601188
Nuclear repulsion energy	142.087102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3318	45.43
2	A'	3239	3052	6.97
3	A'	3116	2936	2.25
4	A'	2230	2101	45.81
5	A'	1823	1718	161.96
6	A'	1521	1433	14.05
7	A'	1449	1366	29.33
8	A'	1255	1182	135.31
9	A'	1025	966	20.68
10	A'	764	720	17.12
11	A'	656	618	53.38
12	A'	602	567	11.42
13	A'	446	420	1.79
14	A'	172	162	4.24
15	A"	3196	3012	6.05
16	A"	1517	1429	9.22
17	A"	1071	1010	2.80
18	A"	671	632	51.28
19	A"	595	561	1.49
20	A"	236	222	0.87
21	A"	121	114	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.487	0.757	0.000
C2	0.000	0.499	0.000
O3	-0.833	1.389	0.000
C4	-0.408	-0.912	0.000
C5	-0.724	-2.083	0.000
H6	1.667	1.829	0.000
H7	1.940	0.299	0.880
H8	1.940	0.299	-0.880
H9	-1.017	-3.107	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5091	2.4046	2.5250	3.5993	1.0871	1.0910	1.0910	4.6045
C2	1.5091		1.2188	1.4692	2.6822	2.1326	2.1397	2.1397	3.7470
O3	2.4046	1.2188		2.3402	3.4741	2.5388	3.1069	3.1069	4.4996
C4	2.5250	1.4692	2.3402		1.2131	3.4379	2.7841	2.7841	2.2778
C5	3.5993	2.6822	3.4741	1.2131		4.5852	3.6800	3.6800	1.0648
H6	1.0871	2.1326	2.5388	3.4379	4.5852		1.7866	1.7866	5.6188
H7	1.0910	2.1397	3.1069	2.7841	3.6800	1.7866		1.7608	4.5953
H8	1.0910	2.1397	3.1069	2.7841	3.6800	1.7866	1.7608		4.5953
H9	4.6045	3.7470	4.4996	2.2778	1.0648	5.6188	4.5953	4.5953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.288	C1	C2	C4	115.937
C2	C1	H6	109.379	C2	C1	H7	109.705
C2	C1	H8	109.705	C2	C4	C5	178.995
O3	C2	C4	120.775	C4	C5	H9	179.084
H6	C1	H7	110.216	H6	C1	H8	110.216
H7	C1	H8	107.598

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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