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	hartrees
Energy at 0K	-271.613553
Energy at 298.15K
HF Energy	-271.613553
Nuclear repulsion energy	237.510928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	3022	41.37
2	A₁	3009	2950	3.45
3	A₁	2973	2915	36.13
4	A₁	1753	1718	101.15
5	A₁	1501	1471	5.98
6	A₁	1462	1433	12.31
7	A₁	1411	1383	8.53
8	A₁	1341	1314	9.30
9	A₁	1103	1081	1.92
10	A₁	1010	991	1.52
11	A₁	765	750	2.02
12	A₁	403	395	0.44
13	A₁	192	188	0.55
14	A₂	3090	3029	0.00
15	A₂	2993	2934	0.00
16	A₂	1495	1466	0.00
17	A₂	1252	1228	0.00
18	A₂	992	973	0.00
19	A₂	703	690	0.00
20	A₂	198	194	0.00
21	A₂	34i	33i	0.00
22	B₁	3090	3030	56.62
23	B₁	3005	2946	29.43
24	B₁	1495	1466	10.92
25	B₁	1297	1272	0.82
26	B₁	1125	1103	0.15
27	B₁	815	799	10.88
28	B₁	454	445	0.16
29	B₁	174	171	0.26
30	B₁	60	59	0.13
31	B₂	3083	3022	17.28
32	B₂	3009	2950	55.08
33	B₂	2963	2905	12.62
34	B₂	1500	1471	8.74
35	B₂	1449	1421	3.37
36	B₂	1411	1383	0.84
37	B₂	1367	1340	23.48
38	B₂	1122	1100	70.23
39	B₂	996	976	13.38
40	B₂	954	936	23.67
41	B₂	607	595	2.13
42	B₂	307	301	12.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.298
C2	0.000	0.000	0.074
C3	0.000	1.299	-0.736
C4	0.000	-1.299	-0.736
C5	0.000	2.562	0.127
C6	0.000	-2.562	0.127
H7	0.875	1.277	-1.409
H8	-0.875	1.277	-1.409
H9	-0.875	-1.277	-1.409
H10	0.875	-1.277	-1.409
H11	0.000	3.463	-0.502
H12	-0.884	2.589	0.778
H13	0.884	2.589	0.778
H14	0.000	-3.463	-0.502
H15	0.884	-2.589	0.778
H16	-0.884	-2.589	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2236	2.4134	2.4134	2.8168	2.8168	3.1184	3.1184	3.1184	3.1184	3.9029	2.7848	2.7848	3.9029	2.7848	2.7848
C2	1.2236		1.5311	1.5311	2.5624	2.5624	2.1440	2.1440	2.1440	2.1440	3.5107	2.8247	2.8247	3.5107	2.8247	2.8247
C3	2.4134	1.5311		2.5981	1.5296	3.9562	1.1045	1.1045	2.8025	2.8025	2.1766	2.1763	2.1763	4.7678	4.2648	4.2648
C4	2.4134	1.5311	2.5981		3.9562	1.5296	2.8025	2.8025	1.1045	1.1045	4.7678	4.2648	4.2648	2.1766	2.1763	2.1763
C5	2.8168	2.5624	1.5296	3.9562		5.1238	2.1858	2.1858	4.2262	4.2262	1.0991	1.0980	1.0980	6.0577	5.2665	5.2665
C6	2.8168	2.5624	3.9562	1.5296	5.1238		4.2262	4.2262	2.1858	2.1858	6.0577	5.2665	5.2665	1.0991	1.0980	1.0980
H7	3.1184	2.1440	1.1045	2.8025	2.1858	4.2262		1.7508	3.0961	2.5535	2.5236	3.0982	2.5500	4.9045	4.4412	4.7771
H8	3.1184	2.1440	1.1045	2.8025	2.1858	4.2262	1.7508		2.5535	3.0961	2.5236	2.5500	3.0982	4.9045	4.7771	4.4412
H9	3.1184	2.1440	2.8025	1.1045	4.2262	2.1858	3.0961	2.5535		1.7508	4.9045	4.4412	4.7771	2.5236	3.0982	2.5500
H10	3.1184	2.1440	2.8025	1.1045	4.2262	2.1858	2.5535	3.0961	1.7508		4.9045	4.7771	4.4412	2.5236	2.5500	3.0982
H11	3.9029	3.5107	2.1766	4.7678	1.0991	6.0577	2.5236	2.5236	4.9045	4.9045		1.7842	1.7842	6.9261	6.2487	6.2487
H12	2.7848	2.8247	2.1763	4.2648	1.0980	5.2665	3.0982	2.5500	4.4412	4.7771	1.7842		1.7684	6.2487	5.4716	5.1779
H13	2.7848	2.8247	2.1763	4.2648	1.0980	5.2665	2.5500	3.0982	4.7771	4.4412	1.7842	1.7684		6.2487	5.1779	5.4716
H14	3.9029	3.5107	4.7678	2.1766	6.0577	1.0991	4.9045	4.9045	2.5236	2.5236	6.9261	6.2487	6.2487		1.7842	1.7842
H15	2.7848	2.8247	4.2648	2.1763	5.2665	1.0980	4.4412	4.7771	3.0982	2.5500	6.2487	5.4716	5.1779	1.7842		1.7684
H16	2.7848	2.8247	4.2648	2.1763	5.2665	1.0980	4.7771	4.4412	2.5500	3.0982	6.2487	5.1779	5.4716	1.7842	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.955	O1	C2	C4	121.955
C2	C3	C5	113.695	C2	C3	H7	107.781
C2	C3	H8	107.781	C2	C4	C6	113.695
C2	C4	H9	107.781	C2	C4	H10	107.781
C3	C2	C4	116.090	C3	C5	H11	110.728
C3	C5	H12	110.767	C3	C5	H13	110.767
C4	C6	H14	110.728	C4	C6	H15	110.767
C4	C6	H16	110.767	C5	C3	H7	111.132
C5	C3	H8	111.132	C6	C4	H9	111.132
C6	C4	H10	111.132	H7	C3	H8	104.863
H9	C4	H10	104.863	H11	C5	H12	108.597
H11	C5	H13	108.597	H12	C5	H13	107.278
H14	C6	H15	108.597	H14	C6	H16	108.597
H15	C6	H16	107.278

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	O	-0.427
2	C	0.442
3	C	-0.359
4	C	-0.359
5	C	-0.446
6	C	-0.446
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.144
12	H	0.165
13	H	0.165
14	H	0.144
15	H	0.165
16	H	0.165

<r²>	217.225
(<r²>)^1/2	14.739

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

using model chemistry: B97D3/6-31G*

States and conformations

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