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	hartrees
Energy at 0K	-271.503189
Energy at 298.15K
HF Energy	-271.201857
Nuclear repulsion energy	238.947698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3179	30.51
2	A₁	3100	3100	2.17
3	A₁	3072	3072	26.55
4	A₁	1793	1793	90.46
5	A₁	1536	1536	5.78
6	A₁	1500	1500	11.40
7	A₁	1450	1450	8.83
8	A₁	1381	1381	5.81
9	A₁	1136	1136	1.67
10	A₁	1036	1036	1.90
11	A₁	794	794	1.43
12	A₁	413	413	0.40
13	A₁	197	197	0.51
14	A₂	3187	3187	0.00
15	A₂	3098	3098	0.00
16	A₂	1532	1532	0.00
17	A₂	1287	1287	0.00
18	A₂	1019	1019	0.00
19	A₂	727	727	0.00
20	A₂	211	211	0.00
21	A₂	29	29	0.00
22	B₁	3187	3187	42.91
23	B₁	3108	3108	22.33
24	B₁	1532	1532	10.46
25	B₁	1327	1327	1.05
26	B₁	1160	1160	0.10
27	B₁	833	833	9.50
28	B₁	467	467	0.00
29	B₁	188	188	0.31
30	B₁	66	66	0.18
31	B₂	3179	3179	14.68
32	B₂	3099	3099	41.75
33	B₂	3063	3063	9.78
34	B₂	1536	1536	9.18
35	B₂	1488	1488	2.14
36	B₂	1450	1450	0.04
37	B₂	1418	1418	29.27
38	B₂	1161	1161	65.49
39	B₂	1031	1031	10.70
40	B₂	985	985	16.03
41	B₂	629	629	4.58
42	B₂	314	314	13.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.062
C3	0.000	1.295	-0.737
C4	0.000	-1.295	-0.737
C5	0.000	2.542	0.137
C6	0.000	-2.542	0.137
H7	0.870	1.278	-1.403
H8	-0.870	1.278	-1.403
H9	-0.870	-1.278	-1.403
H10	0.870	-1.278	-1.403
H11	0.000	3.443	-0.477
H12	-0.878	2.562	0.782
H13	0.878	2.562	0.782
H14	0.000	-3.443	-0.477
H15	0.878	-2.562	0.782
H16	-0.878	-2.562	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2211	2.3991	2.3991	2.7885	2.7885	3.0989	3.0989	3.0989	3.0989	3.8671	2.7538	2.7538	3.8671	2.7538	2.7538
C2	1.2211		1.5212	1.5212	2.5432	2.5432	2.1298	2.1298	2.1298	2.1298	3.4853	2.8022	2.8022	3.4853	2.8022	2.8022
C3	2.3991	1.5212		2.5893	1.5231	3.9350	1.0959	1.0959	2.7965	2.7965	2.1643	2.1643	2.1643	4.7450	4.2369	4.2369
C4	2.3991	1.5212	2.5893		3.9350	1.5231	2.7965	2.7965	1.0959	1.0959	4.7450	4.2369	4.2369	2.1643	2.1643	2.1643
C5	2.7885	2.5432	1.5231	3.9350		5.0842	2.1737	2.1737	4.2098	4.2098	1.0906	1.0896	1.0896	6.0168	5.2189	5.2189
C6	2.7885	2.5432	3.9350	1.5231	5.0842		4.2098	4.2098	2.1737	2.1737	6.0168	5.2189	5.2189	1.0906	1.0896	1.0896
H7	3.0989	2.1298	1.0959	2.7965	2.1737	4.2098		1.7408	3.0929	2.5565	2.5102	3.0785	2.5341	4.8895	4.4182	4.7514
H8	3.0989	2.1298	1.0959	2.7965	2.1737	4.2098	1.7408		2.5565	3.0929	2.5102	2.5341	3.0785	4.8895	4.7514	4.4182
H9	3.0989	2.1298	2.7965	1.0959	4.2098	2.1737	3.0929	2.5565		1.7408	4.8895	4.4182	4.7514	2.5102	3.0785	2.5341
H10	3.0989	2.1298	2.7965	1.0959	4.2098	2.1737	2.5565	3.0929	1.7408		4.8895	4.7514	4.4182	2.5102	2.5341	3.0785
H11	3.8671	3.4853	2.1643	4.7450	1.0906	6.0168	2.5102	2.5102	4.8895	4.8895		1.7703	1.7703	6.8866	6.1983	6.1983
H12	2.7538	2.8022	2.1643	4.2369	1.0896	5.2189	3.0785	2.5341	4.4182	4.7514	1.7703		1.7551	6.1983	5.4160	5.1237
H13	2.7538	2.8022	2.1643	4.2369	1.0896	5.2189	2.5341	3.0785	4.7514	4.4182	1.7703	1.7551		6.1983	5.1237	5.4160
H14	3.8671	3.4853	4.7450	2.1643	6.0168	1.0906	4.8895	4.8895	2.5102	2.5102	6.8866	6.1983	6.1983		1.7703	1.7703
H15	2.7538	2.8022	4.2369	2.1643	5.2189	1.0896	4.4182	4.7514	3.0785	2.5341	6.1983	5.4160	5.1237	1.7703		1.7551
H16	2.7538	2.8022	4.2369	2.1643	5.2189	1.0896	4.7514	4.4182	2.5341	3.0785	6.1983	5.1237	5.4160	1.7703	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.674	O1	C2	C4	121.674
C2	C3	C5	113.316	C2	C3	H7	107.832
C2	C3	H8	107.832	C2	C4	C6	113.316
C2	C4	H9	107.832	C2	C4	H10	107.832
C3	C2	C4	116.652	C3	C5	H11	110.714
C3	C5	H12	110.777	C3	C5	H13	110.777
C4	C6	H14	110.714	C4	C6	H15	110.777
C4	C6	H16	110.777	C5	C3	H7	111.144
C5	C3	H8	111.144	C6	C4	H9	111.144
C6	C4	H10	111.144	H7	C3	H8	105.170
H9	C4	H10	105.170	H11	C5	H12	108.583
H11	C5	H13	108.583	H12	C5	H13	107.300
H14	C6	H15	108.583	H14	C6	H16	108.583
H15	C6	H16	107.300

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

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