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	hartrees
Energy at 0K	-229.422542
Energy at 298.15K	-229.425021
HF Energy	-228.612882
Nuclear repulsion energy	140.863475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3443	3340
2	A'	3157	3063
3	A'	3032	2941
4	A'	2117	2053
5	A'	1712	1661
6	A'	1447	1404
7	A'	1374	1333
8	A'	1210	1174
9	A'	978	949
10	A'	739	717
11	A'	601	583
12	A'	553	537
13	A'	422	410
14	A'	145	140
15	A"	3110	3017
16	A"	1456	1412
17	A"	1022	992
18	A"	621	603
19	A"	543	526
20	A"	170	164
21	A"	132	128

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.736	0.000
C2	0.000	0.509	0.000
O3	-0.824	1.420	0.000
C4	-0.431	-0.905	0.000
C5	-0.732	-2.100	0.000
H6	1.709	1.817	0.000
H7	1.946	0.257	0.891
H8	1.946	0.257	-0.891
H9	-1.040	-3.132	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5186	2.4236	2.5356	3.6101	1.1002	1.1047	1.1047	4.6289
C2	1.5186		1.2279	1.4782	2.7099	2.1519	2.1546	2.1546	3.7871
O3	2.4236	1.2279		2.3573	3.5210	2.5638	3.1327	3.1327	4.5571
C4	2.5356	1.4782	2.3573		1.2325	3.4624	2.7917	2.7917	2.3092
C5	3.6101	2.7099	3.5210	1.2325		4.6151	3.6767	3.6767	1.0773
H6	1.1002	2.1519	2.5638	3.4624	4.6151		1.8115	1.8115	5.6615
H7	1.1047	2.1546	3.1327	2.7917	3.6767	1.8115		1.7815	4.6040
H8	1.1047	2.1546	3.1327	2.7917	3.6767	1.8115	1.7815		4.6040
H9	4.6289	3.7871	4.5571	2.3092	1.0773	5.6615	4.6040	4.6040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.529	C1	C2	C4	115.573
C2	C1	H6	109.482	C2	C1	H7	109.426
C2	C1	H8	109.426	C2	C4	C5	177.141
O3	C2	C4	120.898	C4	C5	H9	177.468
H6	C1	H7	110.497	H6	C1	H8	110.497
H7	C1	H8	107.481

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

using model chemistry: QCISD(T)=FULL/aug-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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

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