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	hartrees
Energy at 0K	-271.517731
Energy at 298.15K
HF Energy	-271.517731
Nuclear repulsion energy	238.127156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3050	25.51
2	A₁	2980	2980	2.36
3	A₁	2950	2950	23.75
4	A₁	1725	1725	120.96
5	A₁	1448	1448	6.59
6	A₁	1406	1406	22.47
7	A₁	1362	1362	9.77
8	A₁	1296	1296	8.88
9	A₁	1082	1082	1.72
10	A₁	998	998	1.84
11	A₁	760	760	3.61
12	A₁	398	398	0.52
13	A₁	187	187	1.03
14	A₂	3053	3053	0.00
15	A₂	2966	2966	0.00
16	A₂	1439	1439	0.00
17	A₂	1215	1215	0.00
18	A₂	961	961	0.00
19	A₂	679	679	0.00
20	A₂	185	185	0.00
21	A₂	29	29	0.00
22	B₁	3053	3053	37.30
23	B₁	2977	2977	13.37
24	B₁	1439	1439	16.17
25	B₁	1259	1259	0.42
26	B₁	1094	1094	0.22
27	B₁	793	793	9.80
28	B₁	450	450	0.13
29	B₁	162	162	0.25
30	B₁	68	68	0.29
31	B₂	3050	3050	11.62
32	B₂	2980	2980	44.83
33	B₂	2941	2941	16.90
34	B₂	1448	1448	11.74
35	B₂	1391	1391	3.10
36	B₂	1361	1361	4.18
37	B₂	1326	1326	35.47
38	B₂	1102	1102	52.82
39	B₂	971	971	16.60
40	B₂	948	948	24.87
41	B₂	601	601	1.45
42	B₂	294	294	11.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.295
C2	0.000	0.000	0.076
C3	0.000	1.294	-0.730
C4	0.000	-1.294	-0.730
C5	0.000	2.556	0.123
C6	0.000	-2.556	0.123
H7	0.874	1.266	-1.405
H8	-0.874	1.266	-1.405
H9	-0.874	-1.266	-1.405
H10	0.874	-1.266	-1.405
H11	0.000	3.454	-0.509
H12	-0.882	2.591	0.775
H13	0.882	2.591	0.775
H14	0.000	-3.454	-0.509
H15	0.882	-2.591	0.775
H16	-0.882	-2.591	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2196	2.4031	2.4031	2.8123	2.8123	3.1071	3.1071	3.1071	3.1071	3.8970	2.7863	2.7863	3.8970	2.7863	2.7863
C2	1.2196		1.5239	1.5239	2.5568	2.5568	2.1345	2.1345	2.1345	2.1345	3.5034	2.8250	2.8250	3.5034	2.8250	2.8250
C3	2.4031	1.5239		2.5870	1.5239	3.9432	1.1041	1.1041	2.7869	2.7869	2.1721	2.1739	2.1739	4.7529	4.2582	4.2582
C4	2.4031	1.5239	2.5870		3.9432	1.5239	2.7869	2.7869	1.1041	1.1041	4.7529	4.2582	4.2582	2.1721	2.1739	2.1739
C5	2.8123	2.5568	1.5239	3.9432		5.1126	2.1824	2.1824	4.2075	4.2075	1.0980	1.0974	1.0974	6.0437	5.2629	5.2629
C6	2.8123	2.5568	3.9432	1.5239	5.1126		4.2075	4.2075	2.1824	2.1824	6.0437	5.2629	5.2629	1.0980	1.0974	1.0974
H7	3.1071	2.1345	1.1041	2.7869	2.1824	4.2075		1.7471	3.0755	2.5310	2.5211	3.0966	2.5506	4.8828	4.4296	4.7650
H8	3.1071	2.1345	1.1041	2.7869	2.1824	4.2075	1.7471		2.5310	3.0755	2.5211	2.5506	3.0966	4.8828	4.7650	4.4296
H9	3.1071	2.1345	2.7869	1.1041	4.2075	2.1824	3.0755	2.5310		1.7471	4.8828	4.4296	4.7650	2.5211	3.0966	2.5506
H10	3.1071	2.1345	2.7869	1.1041	4.2075	2.1824	2.5310	3.0755	1.7471		4.8828	4.7650	4.4296	2.5211	2.5506	3.0966
H11	3.8970	3.5034	2.1721	4.7529	1.0980	6.0437	2.5211	2.5211	4.8828	4.8828		1.7807	1.7807	6.9085	6.2427	6.2427
H12	2.7863	2.8250	2.1739	4.2582	1.0974	5.2629	3.0966	2.5506	4.4296	4.7650	1.7807		1.7648	6.2427	5.4743	5.1821
H13	2.7863	2.8250	2.1739	4.2582	1.0974	5.2629	2.5506	3.0966	4.7650	4.4296	1.7807	1.7648		6.2427	5.1821	5.4743
H14	3.8970	3.5034	4.7529	2.1721	6.0437	1.0980	4.8828	4.8828	2.5211	2.5211	6.9085	6.2427	6.2427		1.7807	1.7807
H15	2.7863	2.8250	4.2582	2.1739	5.2629	1.0974	4.4296	4.7650	3.0966	2.5506	6.2427	5.4743	5.1821	1.7807		1.7648
H16	2.7863	2.8250	4.2582	2.1739	5.2629	1.0974	4.7650	4.4296	2.5506	3.0966	6.2427	5.1821	5.4743	1.7807	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.920	O1	C2	C4	121.920
C2	C3	C5	114.041	C2	C3	H7	107.551
C2	C3	H8	107.551	C2	C4	C6	114.041
C2	C4	H9	107.551	C2	C4	H10	107.551
C3	C2	C4	116.161	C3	C5	H11	110.828
C3	C5	H12	111.010	C3	C5	H13	111.010
C4	C6	H14	110.828	C4	C6	H15	111.010
C4	C6	H16	111.010	C5	C3	H7	111.287
C5	C3	H8	111.287	C6	C4	H9	111.287
C6	C4	H10	111.287	H7	C3	H8	104.597
H9	C4	H10	104.597	H11	C5	H12	108.407
H11	C5	H13	108.407	H12	C5	H13	107.045
H14	C6	H15	108.407	H14	C6	H16	108.407
H15	C6	H16	107.045

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.704
2	C	0.222
3	C	-0.089
4	C	-0.089
5	C	-0.304
6	C	-0.304
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.112
12	H	0.128
13	H	0.128
14	H	0.112
15	H	0.128
16	H	0.128

<r²>	216.919
(<r²>)^1/2	14.728

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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