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	hartrees
Energy at 0K	-267.920978
Energy at 298.15K
HF Energy	-267.805018
Nuclear repulsion energy	233.699072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3530	3530	1.73
2	A₁	3371	3371	1.95
3	A₁	3357	3357	0.61
4	A₁	1830	1830	16.47
5	A₁	1713	1713	4.74
6	A₁	1680	1680	2.41
7	A₁	1600	1600	1.54
8	A₁	1488	1488	0.23
9	A₁	1212	1212	1.16
10	A₁	1101	1101	1.14
11	A₁	825	825	2.66
12	A₁	403	403	0.00
13	A₁	177	177	0.16
14	A₂	3533	3533	0.00
15	A₂	3473	3473	0.00
16	A₂	1707	1707	0.00
17	A₂	1394	1394	0.00
18	A₂	1118	1118	0.00
19	A₂	811	811	0.00
20	A₂	192	192	0.00
21	A₂	41	41	0.00
22	B₁	3533	3533	3.26
23	B₁	3476	3476	1.96
24	B₁	1708	1708	4.65
25	B₁	1413	1413	0.00
26	B₁	1228	1228	0.03
27	B₁	884	884	10.68
28	B₁	469	469	0.02
29	B₁	168	168	0.03
30	B₁	51	51	0.06
31	B₂	3530	3530	0.86
32	B₂	3369	3369	3.51
33	B₂	3357	3357	3.69
34	B₂	1713	1713	2.06
35	B₂	1678	1678	0.14
36	B₂	1600	1600	0.83
37	B₂	1509	1509	3.16
38	B₂	1217	1217	56.90
39	B₂	1121	1121	9.13
40	B₂	1044	1044	25.44
41	B₂	628	628	4.08
42	B₂	277	277	3.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.346
C2	0.000	0.000	0.092
C3	0.000	1.320	-0.763
C4	0.000	-1.320	-0.763
C5	0.000	2.595	0.122
C6	0.000	-2.595	0.122
H7	0.887	1.309	-1.420
H8	-0.887	1.309	-1.420
H9	-0.887	-1.309	-1.420
H10	0.887	-1.309	-1.420
H11	0.000	3.500	-0.504
H12	-0.890	2.617	0.767
H13	0.890	2.617	0.767
H14	0.000	-3.500	-0.504
H15	0.890	-2.617	0.767
H16	-0.890	-2.617	0.767

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2542	2.4882	2.4882	2.8696	2.8696	3.1860	3.1860	3.1860	3.1860	3.9588	2.8238	2.8238	3.9588	2.8238	2.8238
C2	1.2542		1.5728	1.5728	2.5955	2.5955	2.1876	2.1876	2.1876	2.1876	3.5503	2.8452	2.8452	3.5503	2.8452	2.8452
C3	2.4882	1.5728		2.6405	1.5520	4.0143	1.1040	1.1040	2.8515	2.8515	2.1950	2.1942	2.1942	4.8271	4.3166	4.3166
C4	2.4882	1.5728	2.6405		4.0143	1.5520	2.8515	2.8515	1.1040	1.1040	4.8271	4.3166	4.3166	2.1950	2.1942	2.1942
C5	2.8696	2.5955	1.5520	4.0143		5.1906	2.1952	2.1952	4.2903	4.2903	1.1000	1.0995	1.0995	6.1273	5.3267	5.3267
C6	2.8696	2.5955	4.0143	1.5520	5.1906		4.2903	4.2903	2.1952	2.1952	6.1273	5.3267	5.3267	1.1000	1.0995	1.0995
H7	3.1860	2.1876	1.1040	2.8515	2.1952	4.2903		1.7744	3.1624	2.6177	2.5351	3.1069	2.5485	4.9749	4.4938	4.8324
H8	3.1860	2.1876	1.1040	2.8515	2.1952	4.2903	1.7744		2.6177	3.1624	2.5351	2.5485	3.1069	4.9749	4.8324	4.4938
H9	3.1860	2.1876	2.8515	1.1040	4.2903	2.1952	3.1624	2.6177		1.7744	4.9749	4.4938	4.8324	2.5351	3.1069	2.5485
H10	3.1860	2.1876	2.8515	1.1040	4.2903	2.1952	2.6177	3.1624	1.7744		4.9749	4.8324	4.4938	2.5351	2.5485	3.1069
H11	3.9588	3.5503	2.1950	4.8271	1.1000	6.1273	2.5351	2.5351	4.9749	4.9749		1.7856	1.7856	6.9998	6.3104	6.3104
H12	2.8238	2.8452	2.1942	4.3166	1.0995	5.3267	3.1069	2.5485	4.4938	4.8324	1.7856		1.7796	6.3104	5.5277	5.2334
H13	2.8238	2.8452	2.1942	4.3166	1.0995	5.3267	2.5485	3.1069	4.8324	4.4938	1.7856	1.7796		6.3104	5.2334	5.5277
H14	3.9588	3.5503	4.8271	2.1950	6.1273	1.1000	4.9749	4.9749	2.5351	2.5351	6.9998	6.3104	6.3104		1.7856	1.7856
H15	2.8238	2.8452	4.3166	2.1942	5.3267	1.0995	4.4938	4.8324	3.1069	2.5485	6.3104	5.5277	5.2334	1.7856		1.7796
H16	2.8238	2.8452	4.3166	2.1942	5.3267	1.0995	4.8324	4.4938	2.5485	3.1069	6.3104	5.2334	5.5277	1.7856	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.921	O1	C2	C4	122.921
C2	C3	C5	112.322	C2	C3	H7	108.346
C2	C3	H8	108.346	C2	C4	C6	112.322
C2	C4	H9	108.346	C2	C4	H10	108.346
C3	C2	C4	114.157	C3	C5	H11	110.564
C3	C5	H12	110.529	C3	C5	H13	110.529
C4	C6	H14	110.564	C4	C6	H15	110.529
C4	C6	H16	110.529	C5	C3	H7	110.348
C5	C3	H8	110.348	C6	C4	H9	110.348
C6	C4	H10	110.348	H7	C3	H8	106.952
H9	C4	H10	106.952	H11	C5	H12	108.548
H11	C5	H13	108.548	H12	C5	H13	108.046
H14	C6	H15	108.548	H14	C6	H16	108.548
H15	C6	H16	108.046

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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/STO-3G

States and conformations

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