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	hartrees
Energy at 0K	-271.078441
Energy at 298.15K
HF Energy	-270.086547
Nuclear repulsion energy	239.253561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3185	3017	25.48
2	A₁	3097	2933	2.27
3	A₁	3078	2915	24.96
4	A₁	1776	1682	69.40
5	A₁	1539	1458	9.45
6	A₁	1505	1425	20.08
7	A₁	1454	1377	14.71
8	A₁	1378	1305	4.64
9	A₁	1143	1083	1.36
10	A₁	1046	991	2.79
11	A₁	803	760	2.31
12	A₁	416	394	0.44
13	A₁	201	190	0.51
14	A₂	3192	3024	0.00
15	A₂	3112	2948	0.00
16	A₂	1535	1454	0.00
17	A₂	1289	1220	0.00
18	A₂	1023	969	0.00
19	A₂	724	686	0.00
20	A₂	226	214	0.00
21	A₂	37i	35i	0.00
22	B₁	3193	3024	38.91
23	B₁	3122	2957	16.94
24	B₁	1535	1454	19.25
25	B₁	1332	1262	0.95
26	B₁	1163	1101	0.33
27	B₁	833	789	9.59
28	B₁	464	440	0.16
29	B₁	210	199	0.18
30	B₁	65	62	0.16
31	B₂	3185	3017	14.36
32	B₂	3097	2933	39.62
33	B₂	3070	2907	8.99
34	B₂	1539	1458	14.10
35	B₂	1492	1413	2.47
36	B₂	1453	1377	2.21
37	B₂	1419	1344	48.78
38	B₂	1166	1104	52.57
39	B₂	1037	982	7.82
40	B₂	997	944	17.73
41	B₂	636	602	3.78
42	B₂	318	302	12.16

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.063
C3	0.000	1.292	-0.738
C4	0.000	-1.292	-0.738
C5	0.000	2.536	0.138
C6	0.000	-2.536	0.138
H7	0.872	1.276	-1.403
H8	-0.872	1.276	-1.403
H9	-0.872	-1.276	-1.403
H10	0.872	-1.276	-1.403
H11	0.000	3.440	-0.474
H12	-0.878	2.554	0.784
H13	0.878	2.554	0.784
H14	0.000	-3.440	-0.474
H15	0.878	-2.554	0.784
H16	-0.878	-2.554	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2182	2.3967	2.3967	2.7814	2.7814	3.0970	3.0970	3.0970	3.0970	3.8620	2.7459	2.7459	3.8620	2.7459	2.7459
C2	1.2182		1.5196	1.5196	2.5366	2.5366	2.1298	2.1298	2.1298	2.1298	3.4819	2.7951	2.7951	3.4819	2.7951	2.7951
C3	2.3967	1.5196		2.5832	1.5211	3.9259	1.0970	1.0970	2.7917	2.7917	2.1649	2.1633	2.1633	4.7392	4.2277	4.2277
C4	2.3967	1.5196	2.5832		3.9259	1.5211	2.7917	2.7917	1.0970	1.0970	4.7392	4.2277	4.2277	2.1649	2.1633	2.1633
C5	2.7814	2.5366	1.5211	3.9259		5.0710	2.1728	2.1728	4.2022	4.2022	1.0920	1.0907	1.0907	6.0070	5.2047	5.2047
C6	2.7814	2.5366	3.9259	1.5211	5.0710		4.2022	4.2022	2.1728	2.1728	6.0070	5.2047	5.2047	1.0920	1.0907	1.0907
H7	3.0970	2.1298	1.0970	2.7917	2.1728	4.2022		1.7447	3.0908	2.5513	2.5119	3.0789	2.5327	4.8851	4.4096	4.7445
H8	3.0970	2.1298	1.0970	2.7917	2.1728	4.2022	1.7447		2.5513	3.0908	2.5119	2.5327	3.0789	4.8851	4.7445	4.4096
H9	3.0970	2.1298	2.7917	1.0970	4.2022	2.1728	3.0908	2.5513		1.7447	4.8851	4.4096	4.7445	2.5119	3.0789	2.5327
H10	3.0970	2.1298	2.7917	1.0970	4.2022	2.1728	2.5513	3.0908	1.7447		4.8851	4.7445	4.4096	2.5119	2.5327	3.0789
H11	3.8620	3.4819	2.1649	4.7392	1.0920	6.0070	2.5119	2.5119	4.8851	4.8851		1.7718	1.7718	6.8806	6.1871	6.1871
H12	2.7459	2.7951	2.1633	4.2277	1.0907	5.2047	3.0789	2.5327	4.4096	4.7445	1.7718		1.7568	6.1871	5.4011	5.1074
H13	2.7459	2.7951	2.1633	4.2277	1.0907	5.2047	2.5327	3.0789	4.7445	4.4096	1.7718	1.7568		6.1871	5.1074	5.4011
H14	3.8620	3.4819	4.7392	2.1649	6.0070	1.0920	4.8851	4.8851	2.5119	2.5119	6.8806	6.1871	6.1871		1.7718	1.7718
H15	2.7459	2.7951	4.2277	2.1633	5.2047	1.0907	4.4096	4.7445	3.0789	2.5327	6.1871	5.4011	5.1074	1.7718		1.7568
H16	2.7459	2.7951	4.2277	2.1633	5.2047	1.0907	4.7445	4.4096	2.5327	3.0789	6.1871	5.1074	5.4011	1.7718	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.796	O1	C2	C4	121.796
C2	C3	C5	113.068	C2	C3	H7	107.878
C2	C3	H8	107.878	C2	C4	C6	113.068
C2	C4	H9	107.878	C2	C4	H10	107.878
C3	C2	C4	116.409	C3	C5	H11	110.818
C3	C5	H12	110.772	C3	C5	H13	110.772
C4	C6	H14	110.818	C4	C6	H15	110.772
C4	C6	H16	110.772	C5	C3	H7	111.145
C5	C3	H8	111.145	C6	C4	H9	111.145
C6	C4	H10	111.145	H7	C3	H8	105.356
H9	C4	H10	105.356	H11	C5	H12	108.538
H11	C5	H13	108.538	H12	C5	H13	107.292
H14	C6	H15	108.538	H14	C6	H16	108.538
H15	C6	H16	107.292

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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