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	hartrees
Energy at 0K	-270.991331
Energy at 298.15K
HF Energy	-270.048248
Nuclear repulsion energy	239.191911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3015	31.68
2	A₁	3132	2936	1.88
3	A₁	3109	2915	27.93
4	A₁	1866	1750	84.09
5	A₁	1561	1463	5.91
6	A₁	1533	1437	8.40
7	A₁	1479	1387	7.07
8	A₁	1412	1324	3.11
9	A₁	1156	1083	1.19
10	A₁	1054	988	1.92
11	A₁	812	762	0.81
12	A₁	418	392	0.40
13	A₁	200	188	0.45
14	A₂	3224	3023	0.00
15	A₂	3140	2944	0.00
16	A₂	1557	1459	0.00
17	A₂	1309	1227	0.00
18	A₂	1038	973	0.00
19	A₂	743	697	0.00
20	A₂	228	214	0.00
21	A₂	34	32	0.00
22	B₁	3225	3023	46.31
23	B₁	3150	2953	23.62
24	B₁	1557	1460	8.68
25	B₁	1346	1262	1.54
26	B₁	1183	1110	0.08
27	B₁	843	790	6.70
28	B₁	472	443	0.12
29	B₁	210	197	0.30
30	B₁	65	61	0.20
31	B₂	3216	3015	16.38
32	B₂	3131	2936	39.77
33	B₂	3101	2908	7.83
34	B₂	1561	1464	8.50
35	B₂	1522	1427	1.16
36	B₂	1479	1387	1.60
37	B₂	1454	1364	27.90
38	B₂	1186	1112	59.69
39	B₂	1056	990	8.61
40	B₂	1003	940	12.69
41	B₂	643	603	7.63
42	B₂	321	301	12.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.062
C3	0.000	1.294	-0.737
C4	0.000	-1.294	-0.737
C5	0.000	2.540	0.138
C6	0.000	-2.540	0.138
H7	0.871	1.278	-1.400
H8	-0.871	1.278	-1.400
H9	-0.871	-1.278	-1.400
H10	0.871	-1.278	-1.400
H11	0.000	3.439	-0.477
H12	-0.878	2.559	0.781
H13	0.878	2.559	0.781
H14	0.000	-3.439	-0.477
H15	0.878	-2.559	0.781
H16	-0.878	-2.559	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2179	2.3963	2.3963	2.7845	2.7845	3.0941	3.0941	3.0941	3.0941	3.8617	2.7506	2.7506	3.8617	2.7506	2.7506
C2	1.2179		1.5206	1.5206	2.5409	2.5409	2.1283	2.1283	2.1283	2.1283	3.4809	2.7991	2.7991	3.4809	2.7991	2.7991
C3	2.3963	1.5206		2.5872	1.5229	3.9321	1.0945	1.0945	2.7952	2.7952	2.1610	2.1627	2.1627	4.7397	4.2329	4.2329
C4	2.3963	1.5206	2.5872		3.9321	1.5229	2.7952	2.7952	1.0945	1.0945	4.7397	4.2329	4.2329	2.1610	2.1627	2.1627
C5	2.7845	2.5409	1.5229	3.9321		5.0794	2.1715	2.1715	4.2075	4.2075	1.0895	1.0885	1.0885	6.0102	5.2132	5.2132
C6	2.7845	2.5409	3.9321	1.5229	5.0794		4.2075	4.2075	2.1715	2.1715	6.0102	5.2132	5.2132	1.0895	1.0885	1.0885
H7	3.0941	2.1283	1.0945	2.7952	2.1715	4.2075		1.7420	3.0939	2.5569	2.5056	3.0750	2.5292	4.8850	4.4137	4.7476
H8	3.0941	2.1283	1.0945	2.7952	2.1715	4.2075	1.7420		2.5569	3.0939	2.5056	2.5292	3.0750	4.8850	4.7476	4.4137
H9	3.0941	2.1283	2.7952	1.0945	4.2075	2.1715	3.0939	2.5569		1.7420	4.8850	4.4137	4.7476	2.5056	3.0750	2.5292
H10	3.0941	2.1283	2.7952	1.0945	4.2075	2.1715	2.5569	3.0939	1.7420		4.8850	4.7476	4.4137	2.5056	2.5292	3.0750
H11	3.8617	3.4809	2.1610	4.7397	1.0895	6.0102	2.5056	2.5056	4.8850	4.8850		1.7689	1.7689	6.8778	6.1907	6.1907
H12	2.7506	2.7991	2.1627	4.2329	1.0885	5.2132	3.0750	2.5292	4.4137	4.7476	1.7689		1.7559	6.1907	5.4102	5.1173
H13	2.7506	2.7991	2.1627	4.2329	1.0885	5.2132	2.5292	3.0750	4.7476	4.4137	1.7689	1.7559		6.1907	5.1173	5.4102
H14	3.8617	3.4809	4.7397	2.1610	6.0102	1.0895	4.8850	4.8850	2.5056	2.5056	6.8778	6.1907	6.1907		1.7689	1.7689
H15	2.7506	2.7991	4.2329	2.1627	5.2132	1.0885	4.4137	4.7476	3.0750	2.5292	6.1907	5.4102	5.1173	1.7689		1.7559
H16	2.7506	2.7991	4.2329	2.1627	5.2132	1.0885	4.7476	4.4137	2.5292	3.0750	6.1907	5.1173	5.4102	1.7689	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.709	O1	C2	C4	121.709
C2	C3	C5	113.198	C2	C3	H7	107.842
C2	C3	H8	107.842	C2	C4	C6	113.198
C2	C4	H9	107.842	C2	C4	H10	107.842
C3	C2	C4	116.582	C3	C5	H11	110.527
C3	C5	H12	110.727	C3	C5	H13	110.727
C4	C6	H14	110.527	C4	C6	H15	110.727
C4	C6	H16	110.727	C5	C3	H7	111.063
C5	C3	H8	111.063	C6	C4	H9	111.063
C6	C4	H10	111.063	H7	C3	H8	105.463
H9	C4	H10	105.463	H11	C5	H12	108.619
H11	C5	H13	108.619	H12	C5	H13	107.531
H14	C6	H15	108.619	H14	C6	H16	108.619
H15	C6	H16	107.531

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

using model chemistry: CCD/6-31G**

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

using model chemistry: CCD/6-31G**

States and conformations

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