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	hartrees
Energy at 0K	-270.135175
Energy at 298.15K
HF Energy	-270.135175
Nuclear repulsion energy	237.057906

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.308
C2	0.000	0.000	0.065
C3	0.000	1.296	-0.756
C4	0.000	-1.296	-0.756
C5	0.000	2.548	0.139
C6	0.000	-2.548	0.139
H7	0.884	1.281	-1.418
H8	-0.884	1.281	-1.418
H9	-0.884	-1.281	-1.418
H10	0.884	-1.281	-1.418
H11	0.000	3.463	-0.470
H12	-0.886	2.548	0.788
H13	0.886	2.548	0.788
H14	0.000	-3.463	-0.470
H15	0.886	-2.548	0.788
H16	-0.886	-2.548	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2431	2.4374	2.4374	2.8033	2.8033	3.1392	3.1392	3.1392	3.1392	3.8924	2.7473	2.7473	3.8924	2.7473	2.7473
C2	1.2431		1.5341	1.5341	2.5490	2.5490	2.1497	2.1497	2.1497	2.1497	3.5036	2.7928	2.7928	3.5036	2.7928	2.7928
C3	2.4374	1.5341		2.5914	1.5395	3.9466	1.1042	1.1042	2.8029	2.8029	2.1857	2.1767	2.1767	4.7669	4.2359	4.2359
C4	2.4374	1.5341	2.5914		3.9466	1.5395	2.8029	2.8029	1.1042	1.1042	4.7669	4.2359	4.2359	2.1857	2.1767	2.1767
C5	2.8033	2.5490	1.5395	3.9466		5.0959	2.1938	2.1938	4.2266	4.2266	1.0989	1.0983	1.0983	6.0413	5.2128	5.2128
C6	2.8033	2.5490	3.9466	1.5395	5.0959		4.2266	4.2266	2.1938	2.1938	6.0413	5.2128	5.2128	1.0989	1.0983	1.0983
H7	3.1392	2.1497	1.1042	2.8029	2.1938	4.2266		1.7673	3.1117	2.5611	2.5380	3.0994	2.5444	4.9171	4.4187	4.7599
H8	3.1392	2.1497	1.1042	2.8029	2.1938	4.2266	1.7673		2.5611	3.1117	2.5380	2.5444	3.0994	4.9171	4.7599	4.4187
H9	3.1392	2.1497	2.8029	1.1042	4.2266	2.1938	3.1117	2.5611		1.7673	4.9171	4.4187	4.7599	2.5380	3.0994	2.5444
H10	3.1392	2.1497	2.8029	1.1042	4.2266	2.1938	2.5611	3.1117	1.7673		4.9171	4.7599	4.4187	2.5380	2.5444	3.0994
H11	3.8924	3.5036	2.1857	4.7669	1.0989	6.0413	2.5380	2.5380	4.9171	4.9171		1.7901	1.7901	6.9251	6.2043	6.2043
H12	2.7473	2.7928	2.1767	4.2359	1.0983	5.2128	3.0994	2.5444	4.4187	4.7599	1.7901		1.7723	6.2043	5.3952	5.0958
H13	2.7473	2.7928	2.1767	4.2359	1.0983	5.2128	2.5444	3.0994	4.7599	4.4187	1.7901	1.7723		6.2043	5.0958	5.3952
H14	3.8924	3.5036	4.7669	2.1857	6.0413	1.0989	4.9171	4.9171	2.5380	2.5380	6.9251	6.2043	6.2043		1.7901	1.7901
H15	2.7473	2.7928	4.2359	2.1767	5.2128	1.0983	4.4187	4.7599	3.0994	2.5444	6.2043	5.3952	5.0958	1.7901		1.7723
H16	2.7473	2.7928	4.2359	2.1767	5.2128	1.0983	4.7599	4.4187	2.5444	3.0994	6.2043	5.0958	5.3952	1.7901	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.370	O1	C2	C4	122.370
C2	C3	C5	112.061	C2	C3	H7	108.024
C2	C3	H8	108.024	C2	C4	C6	112.061
C2	C4	H9	108.024	C2	C4	H10	108.024
C3	C2	C4	115.260	C3	C5	H11	110.769
C3	C5	H12	110.096	C3	C5	H13	110.096
C4	C6	H14	110.769	C4	C6	H15	110.096
C4	C6	H16	110.096	C5	C3	H7	111.093
C5	C3	H8	111.093	C6	C4	H9	111.093
C6	C4	H10	111.093	H7	C3	H8	106.305
H9	C4	H10	106.305	H11	C5	H12	109.117
H11	C5	H13	109.117	H12	C5	H13	107.578
H14	C6	H15	109.117	H14	C6	H16	109.117
H15	C6	H16	107.578

Number	Element	Mulliken
1	O	-0.437
2	C	0.443
3	C	-0.494
4	C	-0.494
5	C	-0.563
6	C	-0.563
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220
11	H	0.190
12	H	0.212
13	H	0.212
14	H	0.190
15	H	0.212
16	H	0.212

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

using model chemistry: B97D3/3-21G*

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>	216.388
(<r²>)^1/2	14.710

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

using model chemistry: B97D3/3-21G*

States and conformations

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