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	hartrees
Energy at 0K	-271.443843
Energy at 298.15K
HF Energy	-271.443843
Nuclear repulsion energy	237.809261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3042	23.53
2	A₁	2993	2962	3.47
3	A₁	2960	2930	24.36
4	A₁	1746	1728	98.06
5	A₁	1448	1433	5.29
6	A₁	1404	1389	13.74
7	A₁	1359	1345	8.21
8	A₁	1296	1282	9.34
9	A₁	1085	1073	1.13
10	A₁	999	988	1.74
11	A₁	761	753	2.98
12	A₁	397	393	0.38
13	A₁	186	184	0.56
14	A₂	3075	3044	0.00
15	A₂	2982	2951	0.00
16	A₂	1442	1427	0.00
17	A₂	1215	1202	0.00
18	A₂	958	948	0.00
19	A₂	679	672	0.00
20	A₂	190	188	0.00
21	A₂	11	11	0.00
22	B₁	3076	3044	32.88
23	B₁	2992	2962	15.96
24	B₁	1442	1427	11.62
25	B₁	1255	1242	0.49
26	B₁	1096	1084	0.20
27	B₁	791	783	10.83
28	B₁	452	447	0.25
29	B₁	164	163	0.28
30	B₁	62	61	0.17
31	B₂	3073	3042	12.31
32	B₂	2993	2962	38.05
33	B₂	2951	2921	12.94
34	B₂	1447	1432	10.87
35	B₂	1389	1375	2.76
36	B₂	1358	1344	2.21
37	B₂	1329	1315	30.08
38	B₂	1105	1094	60.92
39	B₂	971	961	22.28
40	B₂	953	944	15.38
41	B₂	602	596	2.21
42	B₂	294	291	12.38

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.069
C3	0.000	1.298	-0.737
C4	0.000	-1.298	-0.737
C5	0.000	2.554	0.133
C6	0.000	-2.554	0.133
H7	0.875	1.276	-1.414
H8	-0.875	1.276	-1.414
H9	-0.875	-1.276	-1.414
H10	0.875	-1.276	-1.414
H11	0.000	3.463	-0.489
H12	-0.885	2.577	0.787
H13	0.885	2.577	0.787
H14	0.000	-3.463	-0.489
H15	0.885	-2.577	0.787
H16	-0.885	-2.577	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2211	2.4069	2.4069	2.8042	2.8042	3.1157	3.1157	3.1157	3.1157	3.8931	2.7708	2.7708	3.8931	2.7708	2.7708
C2	1.2211		1.5278	1.5278	2.5549	2.5549	2.1435	2.1435	2.1435	2.1435	3.5075	2.8177	2.8177	3.5075	2.8177	2.8177
C3	2.4069	1.5278		2.5963	1.5275	3.9491	1.1071	1.1071	2.8023	2.8023	2.1790	2.1770	2.1770	4.7675	4.2569	4.2569
C4	2.4069	1.5278	2.5963		3.9491	1.5275	2.8023	2.8023	1.1071	1.1071	4.7675	4.2569	4.2569	2.1790	2.1770	2.1770
C5	2.8042	2.5549	1.5275	3.9491		5.1083	2.1888	2.1888	4.2227	4.2227	1.1009	1.1005	1.1005	6.0491	5.2479	5.2479
C6	2.8042	2.5549	3.9491	1.5275	5.1083		4.2227	4.2227	2.1888	2.1888	6.0491	5.2479	5.2479	1.1009	1.1005	1.1005
H7	3.1157	2.1435	1.1071	2.8023	2.1888	4.2227		1.7509	3.0955	2.5527	2.5306	3.1037	2.5564	4.9075	4.4376	4.7739
H8	3.1157	2.1435	1.1071	2.8023	2.1888	4.2227	1.7509		2.5527	3.0955	2.5306	2.5564	3.1037	4.9075	4.7739	4.4376
H9	3.1157	2.1435	2.8023	1.1071	4.2227	2.1888	3.0955	2.5527		1.7509	4.9075	4.4376	4.7739	2.5306	3.1037	2.5564
H10	3.1157	2.1435	2.8023	1.1071	4.2227	2.1888	2.5527	3.0955	1.7509		4.9075	4.7739	4.4376	2.5306	2.5564	3.1037
H11	3.8931	3.5075	2.1790	4.7675	1.1009	6.0491	2.5306	2.5306	4.9075	4.9075		1.7872	1.7872	6.9259	6.2363	6.2363
H12	2.7708	2.8177	2.1770	4.2569	1.1005	5.2479	3.1037	2.5564	4.4376	4.7739	1.7872		1.7692	6.2363	5.4494	5.1542
H13	2.7708	2.8177	2.1770	4.2569	1.1005	5.2479	2.5564	3.1037	4.7739	4.4376	1.7872	1.7692		6.2363	5.1542	5.4494
H14	3.8931	3.5075	4.7675	2.1790	6.0491	1.1009	4.9075	4.9075	2.5306	2.5306	6.9259	6.2363	6.2363		1.7872	1.7872
H15	2.7708	2.8177	4.2569	2.1770	5.2479	1.1005	4.4376	4.7739	3.1037	2.5564	6.2363	5.4494	5.1542	1.7872		1.7692
H16	2.7708	2.8177	4.2569	2.1770	5.2479	1.1005	4.7739	4.4376	2.5564	3.1037	6.2363	5.1542	5.4494	1.7872	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.824	O1	C2	C4	121.824
C2	C3	C5	113.489	C2	C3	H7	107.811
C2	C3	H8	107.811	C2	C4	C6	113.489
C2	C4	H9	107.811	C2	C4	H10	107.811
C3	C2	C4	116.351	C3	C5	H11	110.955
C3	C5	H12	110.822	C3	C5	H13	110.822
C4	C6	H14	110.955	C4	C6	H15	110.822
C4	C6	H16	110.822	C5	C3	H7	111.366
C5	C3	H8	111.366	C6	C4	H9	111.366
C6	C4	H10	111.366	H7	C3	H8	104.520
H9	C4	H10	104.520	H11	C5	H12	108.560
H11	C5	H13	108.560	H12	C5	H13	106.996
H14	C6	H15	108.560	H14	C6	H16	108.560
H15	C6	H16	106.996

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.270
2	C	0.364
3	C	-0.303
4	C	-0.303
5	C	-0.408
6	C	-0.408
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.120
12	H	0.142
13	H	0.142
14	H	0.120
15	H	0.142
16	H	0.142

<r²>	216.392
(<r²>)^1/2	14.710

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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