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	hartrees
Energy at 0K	-268.027815
Energy at 298.15K
HF Energy	-268.027815
Nuclear repulsion energy	232.798801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3420	3125	1.46
2	A₁	3258	2977	1.63
3	A₁	3253	2972	0.10
4	A₁	1807	1651	22.34
5	A₁	1646	1504	7.46
6	A₁	1607	1468	5.76
7	A₁	1531	1398	3.37
8	A₁	1411	1289	0.75
9	A₁	1167	1066	1.47
10	A₁	1065	973	1.40
11	A₁	789	721	4.86
12	A₁	390	357	0.00
13	A₁	171	156	0.25
14	A₂	3423	3127	0.00
15	A₂	3353	3064	0.00
16	A₂	1639	1497	0.00
17	A₂	1337	1221	0.00
18	A₂	1064	972	0.00
19	A₂	772	705	0.00
20	A₂	170	156	0.00
21	A₂	33	30	0.00
22	B₁	3423	3127	2.73
23	B₁	3357	3067	1.17
24	B₁	1639	1497	7.47
25	B₁	1356	1239	0.08
26	B₁	1171	1070	0.07
27	B₁	851	777	15.57
28	B₁	456	417	0.56
29	B₁	139	127	0.01
30	B₁	53	49	0.04
31	B₂	3420	3125	0.53
32	B₂	3256	2974	11.58
33	B₂	3252	2971	0.63
34	B₂	1646	1504	3.37
35	B₂	1603	1464	0.71
36	B₂	1530	1398	0.01
37	B₂	1425	1302	6.11
38	B₂	1164	1064	54.19
39	B₂	1061	969	6.39
40	B₂	1005	918	43.00
41	B₂	601	549	0.89
42	B₂	264	241	3.29

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.365
C2	0.000	0.000	0.105
C3	0.000	1.320	-0.762
C4	0.000	-1.320	-0.762
C5	0.000	2.604	0.109
C6	0.000	-2.604	0.109
H7	0.892	1.299	-1.425
H8	-0.892	1.299	-1.425
H9	-0.892	-1.299	-1.425
H10	0.892	-1.299	-1.425
H11	0.000	3.508	-0.528
H12	-0.895	2.632	0.759
H13	0.895	2.632	0.759
H14	0.000	-3.508	-0.528
H15	0.895	-2.632	0.759
H16	-0.895	-2.632	0.759

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2596	2.5035	2.5035	2.8912	2.8912	3.2041	3.2041	3.2041	3.2041	3.9864	2.8449	2.8449	3.9864	2.8449	2.8449
C2	1.2596		1.5798	1.5798	2.6042	2.6042	2.1966	2.1966	2.1966	2.1966	3.5649	2.8553	2.8553	3.5649	2.8553	2.8553
C3	2.5035	1.5798		2.6409	1.5514	4.0202	1.1113	1.1113	2.8457	2.8457	2.2002	2.1981	2.1981	4.8343	4.3280	4.3280
C4	2.5035	1.5798	2.6409		4.0202	1.5514	2.8457	2.8457	1.1113	1.1113	4.8343	4.3280	4.3280	2.2002	2.1981	2.1981
C5	2.8912	2.6042	1.5514	4.0202		5.2084	2.2025	2.2025	4.2879	4.2879	1.1062	1.1058	1.1058	6.1455	5.3513	5.3513
C6	2.8912	2.6042	4.0202	1.5514	5.2084		4.2879	4.2879	2.2025	2.2025	6.1455	5.3513	5.3513	1.1062	1.1058	1.1058
H7	3.2041	2.1966	1.1113	2.8457	2.2025	4.2879		1.7834	3.1518	2.5987	2.5452	3.1198	2.5579	4.9710	4.4967	4.8385
H8	3.2041	2.1966	1.1113	2.8457	2.2025	4.2879	1.7834		2.5987	3.1518	2.5452	2.5579	3.1198	4.9710	4.8385	4.4967
H9	3.2041	2.1966	2.8457	1.1113	4.2879	2.2025	3.1518	2.5987		1.7834	4.9710	4.4967	4.8385	2.5452	3.1198	2.5579
H10	3.2041	2.1966	2.8457	1.1113	4.2879	2.2025	2.5987	3.1518	1.7834		4.9710	4.8385	4.4967	2.5452	2.5579	3.1198
H11	3.9864	3.5649	2.2002	4.8343	1.1062	6.1455	2.5452	2.5452	4.9710	4.9710		1.7957	1.7957	7.0163	6.3367	6.3367
H12	2.8449	2.8553	2.1981	4.3280	1.1058	5.3513	3.1198	2.5579	4.4967	4.8385	1.7957		1.7890	6.3367	5.5591	5.2634
H13	2.8449	2.8553	2.1981	4.3280	1.1058	5.3513	2.5579	3.1198	4.8385	4.4967	1.7957	1.7890		6.3367	5.2634	5.5591
H14	3.9864	3.5649	4.8343	2.2002	6.1455	1.1062	4.9710	4.9710	2.5452	2.5452	7.0163	6.3367	6.3367		1.7957	1.7957
H15	2.8449	2.8553	4.3280	2.1981	5.3513	1.1058	4.4967	4.8385	3.1198	2.5579	6.3367	5.5591	5.2634	1.7957		1.7890
H16	2.8449	2.8553	4.3280	2.1981	5.3513	1.1058	4.8385	4.4967	2.5579	3.1198	6.3367	5.2634	5.5591	1.7957	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.298	O1	C2	C4	123.298
C2	C3	C5	112.540	C2	C3	H7	108.156
C2	C3	H8	108.156	C2	C4	C6	112.540
C2	C4	H9	108.156	C2	C4	H10	108.156
C3	C2	C4	113.403	C3	C5	H11	110.646
C3	C5	H12	110.511	C3	C5	H13	110.511
C4	C6	H14	110.646	C4	C6	H15	110.511
C4	C6	H16	110.511	C5	C3	H7	110.527
C5	C3	H8	110.527	C6	C4	H9	110.527
C6	C4	H10	110.527	H7	C3	H8	106.721
H9	C4	H10	106.721	H11	C5	H12	108.553
H11	C5	H13	108.553	H12	C5	H13	107.988
H14	C6	H15	108.553	H14	C6	H16	108.553
H15	C6	H16	107.988

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

using model chemistry: PBEPBE/STO-3G

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	-0.166
2	C	0.136
3	C	-0.161
4	C	-0.161
5	C	-0.232
6	C	-0.232
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.079
12	H	0.083
13	H	0.083
14	H	0.079
15	H	0.083
16	H	0.083

<r²>	222.819
(<r²>)^1/2	14.927

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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