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	hartrees
Energy at 0K	-229.785270
Energy at 298.15K
HF Energy	-229.534682
Nuclear repulsion energy	141.806751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3353	53.61
2	A'	3182	3062	6.55
3	A'	3058	2943	1.02
4	A'	2151	2070	52.04
5	A'	1716	1651	182.01
6	A'	1448	1394	17.43
7	A'	1378	1326	38.26
8	A'	1217	1171	137.96
9	A'	983	946	25.51
10	A'	749	721	16.10
11	A'	627	603	47.93
12	A'	583	561	5.24
13	A'	433	417	2.59
14	A'	161	155	4.81
15	A"	3133	3014	4.02
16	A"	1458	1403	9.01
17	A"	1032	993	4.77
18	A"	658	633	37.68
19	A"	582	560	1.03
20	A"	201	193	1.20
21	A"	129	124	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.752	0.000
C2	0.000	0.500	0.000
O3	-0.834	1.394	0.000
C4	-0.408	-0.906	0.000
C5	-0.724	-2.086	0.000
H6	1.678	1.830	0.000
H7	1.942	0.284	0.885
H8	1.942	0.284	-0.885
H9	-1.024	-3.113	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5100	2.4099	2.5195	3.5988	1.0944	1.0991	1.0991	4.6106
C2	1.5100		1.2229	1.4634	2.6848	2.1416	2.1450	2.1450	3.7554
O3	2.4099	1.2229		2.3385	3.4812	2.5501	3.1183	3.1183	4.5113
C4	2.5195	1.4634	2.3385		1.2216	3.4407	2.7788	2.7788	2.2921
C5	3.5988	2.6848	3.4812	1.2216		4.5941	3.6749	3.6749	1.0707
H6	1.0944	2.1416	2.5501	3.4407	4.5941		1.8013	1.8013	5.6340
H7	1.0991	2.1450	3.1183	2.7788	3.6749	1.8013		1.7694	4.5956
H8	1.0991	2.1450	3.1183	2.7788	3.6749	1.8013	1.7694		4.5956
H9	4.6106	3.7554	4.5113	2.2921	1.0707	5.6340	4.5956	4.5956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.383	C1	C2	C4	115.841
C2	C1	H6	109.601	C2	C1	H7	109.591
C2	C1	H8	109.591	C2	C4	C5	178.774
O3	C2	C4	120.776	C4	C5	H9	178.732
H6	C1	H7	110.407	H6	C1	H8	110.407
H7	C1	H8	107.206

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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