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	hartrees
Energy at 0K	-271.620686
Energy at 298.15K
HF Energy	-271.281186
Nuclear repulsion energy	239.152520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3144	30.91
2	A₁	3073	3073	1.58
3	A₁	3051	3051	25.94
4	A₁	1763	1763	107.87
5	A₁	1518	1518	7.10
6	A₁	1482	1482	17.30
7	A₁	1437	1437	11.19
8	A₁	1371	1371	6.91
9	A₁	1129	1129	2.32
10	A₁	1030	1030	2.05
11	A₁	789	789	1.86
12	A₁	411	411	0.47
13	A₁	197	197	0.68
14	A₂	3151	3151	0.00
15	A₂	3071	3071	0.00
16	A₂	1511	1511	0.00
17	A₂	1275	1275	0.00
18	A₂	1011	1011	0.00
19	A₂	724	724	0.00
20	A₂	218	218	0.00
21	A₂	50i	50i	0.00
22	B₁	3152	3152	46.36
23	B₁	3082	3082	18.15
24	B₁	1511	1511	14.54
25	B₁	1317	1317	1.42
26	B₁	1155	1155	0.15
27	B₁	832	832	8.03
28	B₁	464	464	0.02
29	B₁	202	202	0.32
30	B₁	59	59	0.27
31	B₂	3144	3144	13.61
32	B₂	3072	3072	45.62
33	B₂	3041	3041	12.02
34	B₂	1518	1518	10.73
35	B₂	1469	1469	1.68
36	B₂	1437	1437	1.27
37	B₂	1402	1402	30.72
38	B₂	1153	1153	57.34
39	B₂	1024	1024	10.56
40	B₂	974	974	21.31
41	B₂	629	629	3.11
42	B₂	313	313	11.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.288
C2	0.000	0.000	0.073
C3	0.000	1.290	-0.730
C4	0.000	-1.290	-0.730
C5	0.000	2.546	0.127
C6	0.000	-2.546	0.127
H7	0.870	1.266	-1.394
H8	-0.870	1.266	-1.394
H9	-0.870	-1.266	-1.394
H10	0.870	-1.266	-1.394
H11	0.000	3.437	-0.501
H12	-0.877	2.578	0.771
H13	0.877	2.578	0.771
H14	0.000	-3.437	-0.501
H15	0.877	-2.578	0.771
H16	-0.877	-2.578	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2153	2.3954	2.3954	2.7988	2.7988	3.0907	3.0907	3.0907	3.0907	3.8748	2.7713	2.7713	3.8748	2.7713	2.7713
C2	1.2153		1.5194	1.5194	2.5470	2.5470	2.1239	2.1239	2.1239	2.1239	3.4845	2.8107	2.8107	3.4845	2.8107	2.8107
C3	2.3954	1.5194		2.5794	1.5212	3.9307	1.0943	1.0943	2.7802	2.7802	2.1593	2.1637	2.1637	4.7321	4.2401	4.2401
C4	2.3954	1.5194	2.5794		3.9307	1.5212	2.7802	2.7802	1.0943	1.0943	4.7321	4.2401	4.2401	2.1593	2.1637	2.1637
C5	2.7988	2.5470	1.5212	3.9307		5.0928	2.1698	2.1698	4.1958	4.1958	1.0896	1.0886	1.0886	6.0161	5.2382	5.2382
C6	2.7988	2.5470	3.9307	1.5212	5.0928		4.1958	4.1958	2.1698	2.1698	6.0161	5.2382	5.2382	1.0896	1.0886	1.0886
H7	3.0907	2.1239	1.0943	2.7802	2.1698	4.1958		1.7401	3.0726	2.5323	2.5031	3.0753	2.5309	4.8654	4.4113	4.7447
H8	3.0907	2.1239	1.0943	2.7802	2.1698	4.1958	1.7401		2.5323	3.0726	2.5031	2.5309	3.0753	4.8654	4.7447	4.4113
H9	3.0907	2.1239	2.7802	1.0943	4.1958	2.1698	3.0726	2.5323		1.7401	4.8654	4.4113	4.7447	2.5031	3.0753	2.5309
H10	3.0907	2.1239	2.7802	1.0943	4.1958	2.1698	2.5323	3.0726	1.7401		4.8654	4.7447	4.4113	2.5031	2.5309	3.0753
H11	3.8748	3.4845	2.1593	4.7321	1.0896	6.0161	2.5031	2.5031	4.8654	4.8654		1.7681	1.7681	6.8737	6.2097	6.2097
H12	2.7713	2.8107	2.1637	4.2401	1.0886	5.2382	3.0753	2.5309	4.4113	4.7447	1.7681		1.7540	6.2097	5.4453	5.1550
H13	2.7713	2.8107	2.1637	4.2401	1.0886	5.2382	2.5309	3.0753	4.7447	4.4113	1.7681	1.7540		6.2097	5.1550	5.4453
H14	3.8748	3.4845	4.7321	2.1593	6.0161	1.0896	4.8654	4.8654	2.5031	2.5031	6.8737	6.2097	6.2097		1.7681	1.7681
H15	2.7713	2.8107	4.2401	2.1637	5.2382	1.0886	4.4113	4.7447	3.0753	2.5309	6.2097	5.4453	5.1550	1.7681		1.7540
H16	2.7713	2.8107	4.2401	2.1637	5.2382	1.0886	4.7447	4.4113	2.5309	3.0753	6.2097	5.1550	5.4453	1.7681	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.915	O1	C2	C4	121.915
C2	C3	C5	113.788	C2	C3	H7	107.589
C2	C3	H8	107.589	C2	C4	C6	113.788
C2	C4	H9	107.589	C2	C4	H10	107.589
C3	C2	C4	116.169	C3	C5	H11	110.508
C3	C5	H12	110.919	C3	C5	H13	110.919
C4	C6	H14	110.508	C4	C6	H15	110.919
C4	C6	H16	110.919	C5	C3	H7	111.059
C5	C3	H8	111.059	C6	C4	H9	111.059
C6	C4	H10	111.059	H7	C3	H8	105.322
H9	C4	H10	105.322	H11	C5	H12	108.525
H11	C5	H13	108.525	H12	C5	H13	107.338
H14	C6	H15	108.525	H14	C6	H16	108.525
H15	C6	H16	107.338

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

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP

States and conformations

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