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	hartrees
Energy at 0K	-229.908428
Energy at 298.15K	-229.911205
HF Energy	-229.594493
Nuclear repulsion energy	142.891761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3332	52.33
2	A'	3169	3040	5.94
3	A'	3060	2936	0.80
4	A'	2160	2072	49.72
5	A'	1729	1659	183.82
6	A'	1476	1416	18.90
7	A'	1401	1344	34.30
8	A'	1220	1171	137.26
9	A'	990	950	30.81
10	A'	749	719	15.11
11	A'	673	645	40.61
12	A'	597	573	10.17
13	A'	438	421	2.59
14	A'	173	166	4.95
15	A"	3122	2995	3.19
16	A"	1486	1426	9.34
17	A"	1052	1010	4.84
18	A"	725	695	32.39
19	A"	598	574	4.85
20	A"	234	224	1.56
21	A"	117	113	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.735	0.000
C2	0.000	0.496	0.000
O3	-0.821	1.390	0.000
C4	-0.410	-0.899	0.000
C5	-0.731	-2.061	0.000
H6	1.685	1.801	0.000
H7	1.931	0.266	0.877
H8	1.931	0.266	-0.877
H9	-1.032	-3.078	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5035	2.3971	2.5015	3.5673	1.0850	1.0895	1.0895	4.5682
C2	1.5035		1.2141	1.4538	2.6597	2.1313	2.1330	2.1330	3.7200
O3	2.3971	1.2141		2.3255	3.4524	2.5400	3.0994	3.0994	4.4730
C4	2.5015	1.4538	2.3255		1.2059	3.4175	2.7580	2.7580	2.2662
C5	3.5673	2.6597	3.4524	1.2059		4.5558	3.6432	3.6432	1.0603
H6	1.0850	2.1313	2.5400	3.4175	4.5558		1.7843	1.7843	5.5845
H7	1.0895	2.1330	3.0994	2.7580	3.6432	1.7843		1.7532	4.5532
H8	1.0895	2.1330	3.0994	2.7580	3.6432	1.7843	1.7532		4.5532
H9	4.5682	3.7200	4.4730	2.2662	1.0603	5.5845	4.5532	4.5532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.441	C1	C2	C4	115.524
C2	C1	H6	109.795	C2	C1	H7	109.656
C2	C1	H8	109.656	C2	C4	C5	179.048
O3	C2	C4	121.036	C4	C5	H9	178.965
H6	C1	H7	110.278	H6	C1	H8	110.278
H7	C1	H8	107.139

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

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