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	hartrees
Energy at 0K	-271.885571
Energy at 298.15K
HF Energy	-271.885571
Nuclear repulsion energy	238.715037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3002	33.39
2	A₁	3047	2941	1.48
3	A₁	3023	2918	25.48
4	A₁	1783	1722	129.10
5	A₁	1503	1451	8.26
6	A₁	1468	1417	19.55
7	A₁	1423	1374	10.25
8	A₁	1358	1311	8.37
9	A₁	1116	1077	2.78
10	A₁	1021	985	1.72
11	A₁	780	753	2.09
12	A₁	407	393	0.53
13	A₁	195	188	0.74
14	A₂	3117	3009	0.00
15	A₂	3035	2930	0.00
16	A₂	1495	1444	0.00
17	A₂	1267	1223	0.00
18	A₂	1007	972	0.00
19	A₂	716	691	0.00
20	A₂	202	195	0.00
21	A₂	22i	21i	0.00
22	B₁	3117	3010	47.91
23	B₁	3047	2941	18.58
24	B₁	1496	1444	15.45
25	B₁	1311	1266	1.04
26	B₁	1144	1104	0.10
27	B₁	828	799	9.60
28	B₁	468	451	0.00
29	B₁	183	177	0.33
30	B₁	64	62	0.29
31	B₂	3109	3002	12.21
32	B₂	3046	2941	47.64
33	B₂	3012	2908	14.11
34	B₂	1503	1451	11.01
35	B₂	1455	1405	1.84
36	B₂	1422	1373	2.92
37	B₂	1384	1336	29.80
38	B₂	1138	1099	61.59
39	B₂	1013	977	10.37
40	B₂	961	927	25.16
41	B₂	624	602	2.58
42	B₂	309	299	12.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.288
C2	0.000	0.000	0.077
C3	0.000	1.293	-0.728
C4	0.000	-1.293	-0.728
C5	0.000	2.556	0.124
C6	0.000	-2.556	0.124
H7	0.870	1.269	-1.395
H8	-0.870	1.269	-1.395
H9	-0.870	-1.269	-1.395
H10	0.870	-1.269	-1.395
H11	0.000	3.446	-0.509
H12	-0.878	2.593	0.770
H13	0.878	2.593	0.770
H14	0.000	-3.446	-0.509
H15	0.878	-2.593	0.770
H16	-0.878	-2.593	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2112	2.3952	2.3952	2.8089	2.8089	3.0927	3.0927	3.0927	3.0927	3.8861	2.7864	2.7864	3.8861	2.7864	2.7864
C2	1.2112		1.5231	1.5231	2.5567	2.5567	2.1290	2.1290	2.1290	2.1290	3.4951	2.8240	2.8240	3.4951	2.8240	2.8240
C3	2.3952	1.5231		2.5858	1.5238	3.9423	1.0962	1.0962	2.7863	2.7863	2.1639	2.1690	2.1690	4.7436	4.2562	4.2562
C4	2.3952	1.5231	2.5858		3.9423	1.5238	2.7863	2.7863	1.0962	1.0962	4.7436	4.2562	4.2562	2.1639	2.1690	2.1690
C5	2.8089	2.5567	1.5238	3.9423		5.1124	2.1726	2.1726	4.2064	4.2064	1.0915	1.0904	1.0904	6.0351	5.2634	5.2634
C6	2.8089	2.5567	3.9423	1.5238	5.1124		4.2064	4.2064	2.1726	2.1726	6.0351	5.2634	5.2634	1.0915	1.0904	1.0904
H7	3.0927	2.1290	1.0962	2.7863	2.1726	4.2064		1.7396	3.0767	2.5376	2.5060	3.0811	2.5374	4.8752	4.4271	4.7596
H8	3.0927	2.1290	1.0962	2.7863	2.1726	4.2064	1.7396		2.5376	3.0767	2.5060	2.5374	3.0811	4.8752	4.7596	4.4271
H9	3.0927	2.1290	2.7863	1.0962	4.2064	2.1726	3.0767	2.5376		1.7396	4.8752	4.4271	4.7596	2.5060	3.0811	2.5374
H10	3.0927	2.1290	2.7863	1.0962	4.2064	2.1726	2.5376	3.0767	1.7396		4.8752	4.7596	4.4271	2.5060	2.5374	3.0811
H11	3.8861	3.4951	2.1639	4.7436	1.0915	6.0351	2.5060	2.5060	4.8752	4.8752		1.7697	1.7697	6.8912	6.2348	6.2348
H12	2.7864	2.8240	2.1690	4.2562	1.0904	5.2634	3.0811	2.5374	4.4271	4.7596	1.7697		1.7558	6.2348	5.4755	5.1863
H13	2.7864	2.8240	2.1690	4.2562	1.0904	5.2634	2.5374	3.0811	4.7596	4.4271	1.7697	1.7558		6.2348	5.1863	5.4755
H14	3.8861	3.4951	4.7436	2.1639	6.0351	1.0915	4.8752	4.8752	2.5060	2.5060	6.8912	6.2348	6.2348		1.7697	1.7697
H15	2.7864	2.8240	4.2562	2.1690	5.2634	1.0904	4.4271	4.7596	3.0811	2.5374	6.2348	5.4755	5.1863	1.7697		1.7558
H16	2.7864	2.8240	4.2562	2.1690	5.2634	1.0904	4.7596	4.4271	2.5374	3.0811	6.2348	5.1863	5.4755	1.7697	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.911	O1	C2	C4	121.911
C2	C3	C5	114.095	C2	C3	H7	107.630
C2	C3	H8	107.630	C2	C4	C6	114.095
C2	C4	H9	107.630	C2	C4	H10	107.630
C3	C2	C4	116.177	C3	C5	H11	110.578
C3	C5	H12	111.050	C3	C5	H13	111.050
C4	C6	H14	110.578	C4	C6	H15	111.050
C4	C6	H16	111.050	C5	C3	H7	110.993
C5	C3	H8	110.993	C6	C4	H9	110.993
C6	C4	H10	110.993	H7	C3	H8	105.021
H9	C4	H10	105.021	H11	C5	H12	108.402
H11	C5	H13	108.402	H12	C5	H13	107.238
H14	C6	H15	108.402	H14	C6	H16	108.402
H15	C6	H16	107.238

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

using model chemistry: B3LYP/TZVP

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	-0.283
2	C	0.144
3	C	-0.217
4	C	-0.217
5	C	-0.329
6	C	-0.329
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.117
12	H	0.122
13	H	0.122
14	H	0.117
15	H	0.122
16	H	0.122

<r²>	216.521
(<r²>)^1/2	14.715

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

using model chemistry: B3LYP/TZVP

States and conformations

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