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	hartrees
Energy at 0K	-271.631464
Energy at 298.15K
HF Energy	-271.631464
Nuclear repulsion energy	237.433678

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.296
C2	0.000	0.000	0.074
C3	0.000	1.298	-0.734
C4	0.000	-1.298	-0.734
C5	0.000	2.561	0.127
C6	0.000	-2.561	0.127
H7	0.878	1.271	-1.412
H8	-0.878	1.271	-1.412
H9	-0.878	-1.271	-1.412
H10	0.878	-1.271	-1.412
H11	0.000	3.467	-0.504
H12	-0.888	2.589	0.782
H13	0.888	2.589	0.782
H14	0.000	-3.467	-0.504
H15	0.888	-2.589	0.782
H16	-0.888	-2.589	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2228	2.4098	2.4098	2.8151	2.8151	3.1180	3.1180	3.1180	3.1180	3.9064	2.7847	2.7847	3.9064	2.7847	2.7847
C2	1.2228		1.5289	1.5289	2.5611	2.5611	2.1433	2.1433	2.1433	2.1433	3.5145	2.8270	2.8270	3.5145	2.8270	2.8270
C3	2.4098	1.5289		2.5964	1.5278	3.9536	1.1097	1.1097	2.7987	2.7987	2.1806	2.1799	2.1799	4.7704	4.2656	4.2656
C4	2.4098	1.5289	2.5964		3.9536	1.5278	2.7987	2.7987	1.1097	1.1097	4.7704	4.2656	4.2656	2.1806	2.1799	2.1799
C5	2.8151	2.5611	1.5278	3.9536		5.1211	2.1910	2.1910	4.2215	4.2215	1.1041	1.1037	1.1037	6.0602	5.2664	5.2664
C6	2.8151	2.5611	3.9536	1.5278	5.1211		4.2215	4.2215	2.1910	2.1910	6.0602	5.2664	5.2664	1.1041	1.1037	1.1037
H7	3.1180	2.1433	1.1097	2.7987	2.1910	4.2215		1.7562	3.0901	2.5426	2.5327	3.1091	2.5592	4.9034	4.4401	4.7783
H8	3.1180	2.1433	1.1097	2.7987	2.1910	4.2215	1.7562		2.5426	3.0901	2.5327	2.5592	3.1091	4.9034	4.7783	4.4401
H9	3.1180	2.1433	2.7987	1.1097	4.2215	2.1910	3.0901	2.5426		1.7562	4.9034	4.4401	4.7783	2.5327	3.1091	2.5592
H10	3.1180	2.1433	2.7987	1.1097	4.2215	2.1910	2.5426	3.0901	1.7562		4.9034	4.7783	4.4401	2.5327	2.5592	3.1091
H11	3.9064	3.5145	2.1806	4.7704	1.1041	6.0602	2.5327	2.5327	4.9034	4.9034		1.7924	1.7924	6.9333	6.2540	6.2540
H12	2.7847	2.8270	2.1799	4.2656	1.1037	5.2664	3.1091	2.5592	4.4401	4.7783	1.7924		1.7750	6.2540	5.4736	5.1778
H13	2.7847	2.8270	2.1799	4.2656	1.1037	5.2664	2.5592	3.1091	4.7783	4.4401	1.7924	1.7750		6.2540	5.1778	5.4736
H14	3.9064	3.5145	4.7704	2.1806	6.0602	1.1041	4.9034	4.9034	2.5327	2.5327	6.9333	6.2540	6.2540		1.7924	1.7924
H15	2.7847	2.8270	4.2656	2.1799	5.2664	1.1037	4.4401	4.7783	3.1091	2.5592	6.2540	5.4736	5.1778	1.7924		1.7750
H16	2.7847	2.8270	4.2656	2.1799	5.2664	1.1037	4.7783	4.4401	2.5592	3.1091	6.2540	5.1778	5.4736	1.7924	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.883	O1	C2	C4	121.883
C2	C3	C5	113.836	C2	C3	H7	107.584
C2	C3	H8	107.584	C2	C4	C6	113.836
C2	C4	H9	107.584	C2	C4	H10	107.584
C3	C2	C4	116.235	C3	C5	H11	110.873
C3	C5	H12	110.838	C3	C5	H13	110.838
C4	C6	H14	110.873	C4	C6	H15	110.838
C4	C6	H16	110.838	C5	C3	H7	111.356
C5	C3	H8	111.356	C6	C4	H9	111.356
C6	C4	H10	111.356	H7	C3	H8	104.614
H9	C4	H10	104.614	H11	C5	H12	108.556
H11	C5	H13	108.556	H12	C5	H13	107.057
H14	C6	H15	108.556	H14	C6	H16	108.556
H15	C6	H16	107.057

Number	Element	Mulliken
1	O	-0.210
2	C	0.038
3	C	-0.055
4	C	-0.055
5	C	0.014
6	C	0.014
7	H	0.029
8	H	0.029
9	H	0.029
10	H	0.029
11	H	0.010
12	H	0.029
13	H	0.029
14	H	0.010
15	H	0.029
16	H	0.029

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

using model chemistry: B97D3/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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<r²>	217.352
(<r²>)^1/2	14.743

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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