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	hartrees
Energy at 0K	-271.678628
Energy at 298.15K
HF Energy	-271.678628
Nuclear repulsion energy	237.850401

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.295
C2	0.000	0.000	0.078
C3	0.000	1.297	-0.732
C4	0.000	-1.297	-0.732
C5	0.000	2.561	0.125
C6	0.000	-2.561	0.125
H7	0.872	1.275	-1.406
H8	-0.872	1.275	-1.406
H9	-0.872	-1.275	-1.406
H10	0.872	-1.275	-1.406
H11	0.000	3.459	-0.505
H12	-0.881	2.594	0.775
H13	0.881	2.594	0.775
H14	0.000	-3.459	-0.505
H15	0.881	-2.594	0.775
H16	-0.881	-2.594	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2174	2.4067	2.4067	2.8159	2.8159	3.1111	3.1111	3.1111	3.1111	3.8995	2.7890	2.7890	3.8995	2.7890	2.7890
C2	1.2174		1.5291	1.5291	2.5617	2.5617	2.1414	2.1414	2.1414	2.1414	3.5080	2.8273	2.8273	3.5080	2.8273	2.8273
C3	2.4067	1.5291		2.5939	1.5275	3.9523	1.1022	1.1022	2.7976	2.7976	2.1743	2.1752	2.1752	4.7617	4.2650	4.2650
C4	2.4067	1.5291	2.5939		3.9523	1.5275	2.7976	2.7976	1.1022	1.1022	4.7617	4.2650	4.2650	2.1743	2.1752	2.1752
C5	2.8159	2.5617	1.5275	3.9523		5.1225	2.1815	2.1815	4.2209	4.2209	1.0968	1.0955	1.0955	6.0534	5.2707	5.2707
C6	2.8159	2.5617	3.9523	1.5275	5.1225		4.2209	4.2209	2.1815	2.1815	6.0534	5.2707	5.2707	1.0968	1.0955	1.0955
H7	3.1111	2.1414	1.1022	2.7976	2.1815	4.2209		1.7447	3.0889	2.5490	2.5191	3.0938	2.5487	4.8971	4.4410	4.7747
H8	3.1111	2.1414	1.1022	2.7976	2.1815	4.2209	1.7447		2.5490	3.0889	2.5191	2.5487	3.0938	4.8971	4.7747	4.4410
H9	3.1111	2.1414	2.7976	1.1022	4.2209	2.1815	3.0889	2.5490		1.7447	4.8971	4.4410	4.7747	2.5191	3.0938	2.5487
H10	3.1111	2.1414	2.7976	1.1022	4.2209	2.1815	2.5490	3.0889	1.7447		4.8971	4.7747	4.4410	2.5191	2.5487	3.0938
H11	3.8995	3.5080	2.1743	4.7617	1.0968	6.0534	2.5191	2.5191	4.8971	4.8971		1.7781	1.7781	6.9186	6.2499	6.2499
H12	2.7890	2.8273	2.1752	4.2650	1.0955	5.2707	3.0938	2.5487	4.4410	4.7747	1.7781		1.7627	6.2499	5.4800	5.1888
H13	2.7890	2.8273	2.1752	4.2650	1.0955	5.2707	2.5487	3.0938	4.7747	4.4410	1.7781	1.7627		6.2499	5.1888	5.4800
H14	3.8995	3.5080	4.7617	2.1743	6.0534	1.0968	4.8971	4.8971	2.5191	2.5191	6.9186	6.2499	6.2499		1.7781	1.7781
H15	2.7890	2.8273	4.2650	2.1752	5.2707	1.0955	4.4410	4.7747	3.0938	2.5487	6.2499	5.4800	5.1888	1.7781		1.7627
H16	2.7890	2.8273	4.2650	2.1752	5.2707	1.0955	4.7747	4.4410	2.5487	3.0938	6.2499	5.1888	5.4800	1.7781	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.987	O1	C2	C4	121.987
C2	C3	C5	113.877	C2	C3	H7	107.839
C2	C3	H8	107.839	C2	C4	C6	113.877
C2	C4	H9	107.839	C2	C4	H10	107.839
C3	C2	C4	116.026	C3	C5	H11	110.831
C3	C5	H12	110.974	C3	C5	H13	110.974
C4	C6	H14	110.831	C4	C6	H15	110.974
C4	C6	H16	110.974	C5	C3	H7	111.079
C5	C3	H8	111.079	C6	C4	H9	111.079
C6	C4	H10	111.079	H7	C3	H8	104.643
H9	C4	H10	104.643	H11	C5	H12	108.405
H11	C5	H13	108.405	H12	C5	H13	107.122
H14	C6	H15	108.405	H14	C6	H16	108.405
H15	C6	H16	107.122

Number	Element	Mulliken
1	O	-0.296
2	C	0.322
3	C	-0.475
4	C	-0.475
5	C	-0.594
6	C	-0.594
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.199
12	H	0.213
13	H	0.213
14	H	0.199
15	H	0.213
16	H	0.213

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B97D3/6-311G*

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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<r²>	217.428
(<r²>)^1/2	14.745

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)