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	hartrees
Energy at 0K	-271.532181
Energy at 298.15K
HF Energy	-271.532181
Nuclear repulsion energy	238.151783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3057	25.22
2	A₁	2986	2986	2.73
3	A₁	2956	2956	23.82
4	A₁	1723	1723	114.22
5	A₁	1448	1448	6.60
6	A₁	1406	1406	20.26
7	A₁	1363	1363	10.46
8	A₁	1298	1298	9.82
9	A₁	1084	1084	1.62
10	A₁	999	999	1.90
11	A₁	761	761	3.37
12	A₁	398	398	0.53
13	A₁	187	187	0.81
14	A₂	3060	3060	0.00
15	A₂	2973	2973	0.00
16	A₂	1439	1439	0.00
17	A₂	1217	1217	0.00
18	A₂	963	963	0.00
19	A₂	681	681	0.00
20	A₂	186	186	0.00
21	A₂	31	31	0.00
22	B₁	3060	3060	37.29
23	B₁	2984	2984	13.77
24	B₁	1439	1439	15.55
25	B₁	1260	1260	0.49
26	B₁	1096	1096	0.22
27	B₁	794	794	10.32
28	B₁	451	451	0.19
29	B₁	163	163	0.28
30	B₁	67	67	0.25
31	B₂	3057	3057	11.34
32	B₂	2986	2986	43.72
33	B₂	2947	2947	16.44
34	B₂	1447	1447	11.81
35	B₂	1391	1391	2.98
36	B₂	1363	1363	4.59
37	B₂	1329	1329	36.06
38	B₂	1105	1105	54.18
39	B₂	973	973	17.33
40	B₂	950	950	23.88
41	B₂	602	602	1.60
42	B₂	295	295	12.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.295
C2	0.000	0.000	0.075
C3	0.000	1.294	-0.730
C4	0.000	-1.294	-0.730
C5	0.000	2.556	0.124
C6	0.000	-2.556	0.124
H7	0.874	1.267	-1.405
H8	-0.874	1.267	-1.405
H9	-0.874	-1.267	-1.405
H10	0.874	-1.267	-1.405
H11	0.000	3.454	-0.507
H12	-0.883	2.589	0.775
H13	0.883	2.589	0.775
H14	0.000	-3.454	-0.507
H15	0.883	-2.589	0.775
H16	-0.883	-2.589	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2201	2.4030	2.4030	2.8112	2.8112	3.1072	3.1072	3.1072	3.1072	3.8961	2.7842	2.7842	3.8961	2.7842	2.7842
C2	1.2201		1.5237	1.5237	2.5561	2.5561	2.1345	2.1345	2.1345	2.1345	3.5028	2.8235	2.8235	3.5028	2.8235	2.8235
C3	2.4030	1.5237		2.5876	1.5235	3.9429	1.1040	1.1040	2.7882	2.7882	2.1717	2.1731	2.1731	4.7531	4.2568	4.2568
C4	2.4030	1.5237	2.5876		3.9429	1.5235	2.7882	2.7882	1.1040	1.1040	4.7531	4.2568	4.2568	2.1717	2.1731	2.1731
C5	2.8112	2.5561	1.5235	3.9429		5.1112	2.1818	2.1818	4.2081	4.2081	1.0981	1.0975	1.0975	6.0428	5.2602	5.2602
C6	2.8112	2.5561	3.9429	1.5235	5.1112		4.2081	4.2081	2.1818	2.1818	6.0428	5.2602	5.2602	1.0981	1.0975	1.0975
H7	3.1072	2.1345	1.1040	2.7882	2.1818	4.2081		1.7471	3.0773	2.5333	2.5205	3.0958	2.5496	4.8840	4.4292	4.7646
H8	3.1072	2.1345	1.1040	2.7882	2.1818	4.2081	1.7471		2.5333	3.0773	2.5205	2.5496	3.0958	4.8840	4.7646	4.4292
H9	3.1072	2.1345	2.7882	1.1040	4.2081	2.1818	3.0773	2.5333		1.7471	4.8840	4.4292	4.7646	2.5205	3.0958	2.5496
H10	3.1072	2.1345	2.7882	1.1040	4.2081	2.1818	2.5333	3.0773	1.7471		4.8840	4.7646	4.4292	2.5205	2.5496	3.0958
H11	3.8961	3.5028	2.1717	4.7531	1.0981	6.0428	2.5205	2.5205	4.8840	4.8840		1.7812	1.7812	6.9082	6.2404	6.2404
H12	2.7842	2.8235	2.1731	4.2568	1.0975	5.2602	3.0958	2.5496	4.4292	4.7646	1.7812		1.7651	6.2404	5.4705	5.1779
H13	2.7842	2.8235	2.1731	4.2568	1.0975	5.2602	2.5496	3.0958	4.7646	4.4292	1.7812	1.7651		6.2404	5.1779	5.4705
H14	3.8961	3.5028	4.7531	2.1717	6.0428	1.0981	4.8840	4.8840	2.5205	2.5205	6.9082	6.2404	6.2404		1.7812	1.7812
H15	2.7842	2.8235	4.2568	2.1731	5.2602	1.0975	4.4292	4.7646	3.0958	2.5496	6.2404	5.4705	5.1779	1.7812		1.7651
H16	2.7842	2.8235	4.2568	2.1731	5.2602	1.0975	4.7646	4.4292	2.5496	3.0958	6.2404	5.1779	5.4705	1.7812	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.885	O1	C2	C4	121.885
C2	C3	C5	114.031	C2	C3	H7	107.569
C2	C3	H8	107.569	C2	C4	C6	114.031
C2	C4	H9	107.569	C2	C4	H10	107.569
C3	C2	C4	116.230	C3	C5	H11	110.827
C3	C5	H12	110.968	C3	C5	H13	110.968
C4	C6	H14	110.827	C4	C6	H15	110.968
C4	C6	H16	110.968	C5	C3	H7	111.272
C5	C3	H8	111.272	C6	C4	H9	111.272
C6	C4	H10	111.272	H7	C3	H8	104.604
H9	C4	H10	104.604	H11	C5	H12	108.443
H11	C5	H13	108.443	H12	C5	H13	107.061
H14	C6	H15	108.443	H14	C6	H16	108.443
H15	C6	H16	107.061

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.268
2	C	0.149
3	C	-0.098
4	C	-0.098
5	C	-0.239
6	C	-0.239
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.080
12	H	0.086
13	H	0.086
14	H	0.080
15	H	0.086
16	H	0.086

<r²>	216.781
(<r²>)^1/2	14.723

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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