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	hartrees
Energy at 0K	-270.088696
Energy at 298.15K
HF Energy	-270.088696
Nuclear repulsion energy	240.123821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	2943	70.49
2	A₁	3196	2890	0.80
3	A₁	3181	2877	43.02
4	A₁	1991	1800	186.30
5	A₁	1633	1476	8.99
6	A₁	1603	1450	12.35
7	A₁	1556	1407	9.85
8	A₁	1497	1354	1.88
9	A₁	1209	1093	3.98
10	A₁	1086	982	2.21
11	A₁	844	763	0.08
12	A₁	431	390	0.68
13	A₁	208	188	0.59
14	A₂	3269	2956	0.00
15	A₂	3191	2886	0.00
16	A₂	1627	1471	0.00
17	A₂	1380	1248	0.00
18	A₂	1096	992	0.00
19	A₂	771	698	0.00
20	A₂	242	219	0.00
21	A₂	9	8	0.00
22	B₁	3269	2957	97.72
23	B₁	3205	2899	36.84
24	B₁	1627	1472	12.42
25	B₁	1432	1295	1.14
26	B₁	1253	1133	0.02
27	B₁	890	805	8.05
28	B₁	508	459	0.56
29	B₁	224	202	0.32
30	B₁	67	60	0.36
31	B₂	3253	2942	20.05
32	B₂	3194	2889	70.77
33	B₂	3170	2867	19.51
34	B₂	1634	1478	10.66
35	B₂	1591	1439	2.22
36	B₂	1558	1409	4.23
37	B₂	1532	1386	24.23
38	B₂	1235	1117	67.88
39	B₂	1103	998	9.77
40	B₂	1021	923	15.39
41	B₂	676	612	11.21
42	B₂	334	302	14.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.265
C2	0.000	0.000	0.077
C3	0.000	1.289	-0.726
C4	0.000	-1.289	-0.726
C5	0.000	2.547	0.132
C6	0.000	-2.547	0.132
H7	0.865	1.273	-1.386
H8	-0.865	1.273	-1.386
H9	-0.865	-1.273	-1.386
H10	0.865	-1.273	-1.386
H11	0.000	3.433	-0.495
H12	-0.873	2.584	0.772
H13	0.873	2.584	0.772
H14	0.000	-3.433	-0.495
H15	0.873	-2.584	0.772
H16	-0.873	-2.584	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1876	2.3722	2.3722	2.7879	2.7879	3.0654	3.0654	3.0654	3.0654	3.8575	2.7719	2.7719	3.8575	2.7719	2.7719
C2	1.1876		1.5193	1.5193	2.5478	2.5478	2.1238	2.1238	2.1238	2.1238	3.4802	2.8146	2.8146	3.4802	2.8146	2.8146
C3	2.3722	1.5193		2.5786	1.5227	3.9313	1.0881	1.0881	2.7836	2.7836	2.1560	2.1639	2.1639	4.7279	4.2438	4.2438
C4	2.3722	1.5193	2.5786		3.9313	1.5227	2.7836	2.7836	1.0881	1.0881	4.7279	4.2438	4.2438	2.1560	2.1639	2.1639
C5	2.7879	2.5478	1.5227	3.9313		5.0944	2.1624	2.1624	4.2007	4.2007	1.0848	1.0829	1.0829	6.0128	5.2443	5.2443
C6	2.7879	2.5478	3.9313	1.5227	5.0944		4.2007	4.2007	2.1624	2.1624	6.0128	5.2443	5.2443	1.0848	1.0829	1.0829
H7	3.0654	2.1238	1.0881	2.7836	2.1624	4.2007		1.7299	3.0780	2.5458	2.4917	3.0652	2.5250	4.8670	4.4197	4.7491
H8	3.0654	2.1238	1.0881	2.7836	2.1624	4.2007	1.7299		2.5458	3.0780	2.4917	2.5250	3.0652	4.8670	4.7491	4.4197
H9	3.0654	2.1238	2.7836	1.0881	4.2007	2.1624	3.0780	2.5458		1.7299	4.8670	4.4197	4.7491	2.4917	3.0652	2.5250
H10	3.0654	2.1238	2.7836	1.0881	4.2007	2.1624	2.5458	3.0780	1.7299		4.8670	4.7491	4.4197	2.4917	2.5250	3.0652
H11	3.8575	3.4802	2.1560	4.7279	1.0848	6.0128	2.4917	2.4917	4.8670	4.8670		1.7565	1.7565	6.8658	6.2106	6.2106
H12	2.7719	2.8146	2.1639	4.2438	1.0829	5.2443	3.0652	2.5250	4.4197	4.7491	1.7565		1.7456	6.2106	5.4553	5.1685
H13	2.7719	2.8146	2.1639	4.2438	1.0829	5.2443	2.5250	3.0652	4.7491	4.4197	1.7565	1.7456		6.2106	5.1685	5.4553
H14	3.8575	3.4802	4.7279	2.1560	6.0128	1.0848	4.8670	4.8670	2.4917	2.4917	6.8658	6.2106	6.2106		1.7565	1.7565
H15	2.7719	2.8146	4.2438	2.1639	5.2443	1.0829	4.4197	4.7491	3.0652	2.5250	6.2106	5.4553	5.1685	1.7565		1.7456
H16	2.7719	2.8146	4.2438	2.1639	5.2443	1.0829	4.7491	4.4197	2.5250	3.0652	6.2106	5.1685	5.4553	1.7565	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.936	O1	C2	C4	121.936
C2	C3	C5	113.765	C2	C3	H7	107.940
C2	C3	H8	107.940	C2	C4	C6	113.765
C2	C4	H9	107.940	C2	C4	H10	107.940
C3	C2	C4	116.128	C3	C5	H11	110.433
C3	C5	H12	111.176	C3	C5	H13	111.176
C4	C6	H14	110.433	C4	C6	H15	111.176
C4	C6	H16	111.176	C5	C3	H7	110.745
C5	C3	H8	110.745	C6	C4	H9	110.745
C6	C4	H10	110.745	H7	C3	H8	105.302
H9	C4	H10	105.302	H11	C5	H12	108.255
H11	C5	H13	108.255	H12	C5	H13	107.420
H14	C6	H15	108.255	H14	C6	H16	108.255
H15	C6	H16	107.420

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

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.413
2	C	0.440
3	C	-0.517
4	C	-0.517
5	C	-0.598
6	C	-0.598
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.226
11	H	0.206
12	H	0.221
13	H	0.221
14	H	0.206
15	H	0.221
16	H	0.221

	x	y	z	Total
	0.000	0.000	-2.900	2.900
CHELPG
AIM
ESP	0.005	0.000	-2.866	2.866

<r²>	214.862
(<r²>)^1/2	14.658

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

using model chemistry: HF/6-311G*

States and conformations

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