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	hartrees
Energy at 0K	-271.650855
Energy at 298.15K
HF Energy	-271.289052
Nuclear repulsion energy	239.315178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3012	27.69
2	A₁	3065	2945	1.55
3	A₁	3043	2924	25.00
4	A₁	1756	1688	116.17
5	A₁	1514	1455	6.13
6	A₁	1474	1417	19.32
7	A₁	1427	1372	8.98
8	A₁	1366	1312	5.65
9	A₁	1124	1080	2.54
10	A₁	1028	988	1.61
11	A₁	786	755	2.21
12	A₁	409	393	0.49
13	A₁	195	187	0.97
14	A₂	3140	3018	0.00
15	A₂	3060	2941	0.00
16	A₂	1506	1448	0.00
17	A₂	1275	1226	0.00
18	A₂	1012	972	0.00
19	A₂	715	688	0.00
20	A₂	209	201	0.00
21	A₂	30	29	0.00
22	B₁	3141	3018	41.35
23	B₁	3071	2952	15.15
24	B₁	1507	1448	13.81
25	B₁	1319	1268	0.52
26	B₁	1150	1105	0.10
27	B₁	826	794	8.36
28	B₁	467	449	0.02
29	B₁	190	183	0.34
30	B₁	68	65	0.35
31	B₂	3134	3012	13.06
32	B₂	3064	2945	45.15
33	B₂	3033	2915	13.79
34	B₂	1514	1455	10.37
35	B₂	1461	1404	2.47
36	B₂	1427	1371	1.23
37	B₂	1396	1341	28.71
38	B₂	1149	1104	56.10
39	B₂	1020	981	12.43
40	B₂	972	934	20.28
41	B₂	623	599	3.87
42	B₂	308	296	11.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.287
C2	0.000	0.000	0.072
C3	0.000	1.289	-0.730
C4	0.000	-1.289	-0.730
C5	0.000	2.545	0.127
C6	0.000	-2.545	0.127
H7	0.869	1.264	-1.394
H8	-0.869	1.264	-1.394
H9	-0.869	-1.264	-1.394
H10	0.869	-1.264	-1.394
H11	0.000	3.435	-0.499
H12	-0.876	2.575	0.771
H13	0.876	2.575	0.771
H14	0.000	-3.435	-0.499
H15	0.876	-2.575	0.771
H16	-0.876	-2.575	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2151	2.3934	2.3934	2.7965	2.7965	3.0885	3.0885	3.0885	3.0885	3.8717	2.7683	2.7683	3.8717	2.7683	2.7683
C2	1.2151		1.5178	1.5178	2.5454	2.5454	2.1214	2.1214	2.1214	2.1214	3.4824	2.8084	2.8084	3.4824	2.8084	2.8084
C3	2.3934	1.5178		2.5775	1.5207	3.9282	1.0936	1.0936	2.7770	2.7770	2.1590	2.1623	2.1623	4.7297	4.2367	4.2367
C4	2.3934	1.5178	2.5775		3.9282	1.5207	2.7770	2.7770	1.0936	1.0936	4.7297	4.2367	4.2367	2.1590	2.1623	2.1623
C5	2.7965	2.5454	1.5207	3.9282		5.0895	2.1701	2.1701	4.1923	4.1923	1.0887	1.0879	1.0879	6.0128	5.2338	5.2338
C6	2.7965	2.5454	3.9282	1.5207	5.0895		4.1923	4.1923	2.1701	2.1701	6.0128	5.2338	5.2338	1.0887	1.0879	1.0879
H7	3.0885	2.1214	1.0936	2.7770	2.1701	4.1923		1.7372	3.0673	2.5279	2.5041	3.0743	2.5312	4.8620	4.4074	4.7402
H8	3.0885	2.1214	1.0936	2.7770	2.1701	4.1923	1.7372		2.5279	3.0673	2.5041	2.5312	3.0743	4.8620	4.7402	4.4074
H9	3.0885	2.1214	2.7770	1.0936	4.1923	2.1701	3.0673	2.5279		1.7372	4.8620	4.4074	4.7402	2.5041	3.0743	2.5312
H10	3.0885	2.1214	2.7770	1.0936	4.1923	2.1701	2.5279	3.0673	1.7372		4.8620	4.7402	4.4074	2.5041	2.5312	3.0743
H11	3.8717	3.4824	2.1590	4.7297	1.0887	6.0128	2.5041	2.5041	4.8620	4.8620		1.7668	1.7668	6.8707	6.2051	6.2051
H12	2.7683	2.8084	2.1623	4.2367	1.0879	5.2338	3.0743	2.5312	4.4074	4.7402	1.7668		1.7524	6.2051	5.4397	5.1497
H13	2.7683	2.8084	2.1623	4.2367	1.0879	5.2338	2.5312	3.0743	4.7402	4.4074	1.7668	1.7524		6.2051	5.1497	5.4397
H14	3.8717	3.4824	4.7297	2.1590	6.0128	1.0887	4.8620	4.8620	2.5041	2.5041	6.8707	6.2051	6.2051		1.7668	1.7668
H15	2.7683	2.8084	4.2367	2.1623	5.2338	1.0879	4.4074	4.7402	3.0743	2.5312	6.2051	5.4397	5.1497	1.7668		1.7524
H16	2.7683	2.8084	4.2367	2.1623	5.2338	1.0879	4.7402	4.4074	2.5312	3.0743	6.2051	5.1497	5.4397	1.7668	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.883	O1	C2	C4	121.883
C2	C3	C5	113.801	C2	C3	H7	107.544
C2	C3	H8	107.544	C2	C4	C6	113.801
C2	C4	H9	107.544	C2	C4	H10	107.544
C3	C2	C4	116.233	C3	C5	H11	110.574
C3	C5	H12	110.892	C3	C5	H13	110.892
C4	C6	H14	110.574	C4	C6	H15	110.892
C4	C6	H16	110.892	C5	C3	H7	111.163
C5	C3	H8	111.163	C6	C4	H9	111.163
C6	C4	H10	111.163	H7	C3	H8	105.168
H9	C4	H10	105.168	H11	C5	H12	108.534
H11	C5	H13	108.534	H12	C5	H13	107.308
H14	C6	H15	108.534	H14	C6	H16	108.534
H15	C6	H16	107.308

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

using model chemistry: B2PLYP/aug-cc-pVTZ

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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Number	Element	Mulliken
1	O	-0.752
2	C	0.714
3	C	-0.320
4	C	-0.320
5	C	-0.811
6	C	-0.811
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222
11	H	0.230
12	H	0.238
13	H	0.238
14	H	0.230
15	H	0.238
16	H	0.238

<r²>	215.101
(<r²>)^1/2	14.666

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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